Direct Red 79 - technical grade , CAS No.1937-34-4

CAS: 1937-34-4 Cat. No.: C615350 분자식: C₃₇H₂₈N₆Na₄O₁₇S₄ 분자량: 1048.9 EC 번호: 217-708-2

GRADE & PURITY Technical grade

Synonyms

C.I. Direct Red 79 | 2,7-Naphthalenedisulfonic acid, 4,4'-(carbonylbis(imino(5-methoxy-2-methyl-4,1-phenylene)-2,1-diazenediyl))bis(5-hydroxy-, sodium salt (1:4) | Urea, N,N'-bis((4-(((3,6-disulfo-8-hydroxy)naphthalene-1-yl)azo)-2-methoxy-5-methyl)phenyl)

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

C.I. Direct Red 79 | 2,7-Naphthalenedisulfonic acid, 4,4'-(carbonylbis(imino(5-methoxy-2-methyl-4,1-phenylene)-2,1-diazenediyl))bis(5-hydroxy-, sodium salt (1:4) | Urea, N,N'-bis((4-(((3,6-disulfo-8-hydroxy)naphthalene-1-yl)azo)-2-methoxy-5-methyl)phenyl)

사양 및 순도

technical grade

보관 조건

Room temperature

배송

Normal

등급

기술 등급

이름과 식별자

• 정식 스마일: CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(C=C3O)S(=O)(=O)[O-])OC)NC(=O)NC4=C(C=C(C(=C4)C)N=NC5=C6C(=CC(=C5)S(=O)(=O)[O-])C=C(C=C6O)S(=O)(=O)[O-])OC.[Na+].[Na+].[Na+].[Na+]
• IUPAC Name: tetrasodium;4-hydroxy-5-[[4-[[4-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]carbamoylamino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonate
• InChIKey: WNQPPENQFWLADQ-UHFFFAOYSA-J
• INCHI: 1S/C37H32N6O17S4.4Na/c1-17-5-27(33(59-3)15-25(17)40-42-29-11-21(61(47,48)49)7-19-9-23(63(53,54)55)13-31(44)35(19)29)38-37(46)39-28-6-18(2)26(16-34(28)60-4)41-43-30-12-22(62(50,51)52)8-20-10-24(64(56,57)58)14-32(45)36(20)30;;;;/h5-16,44-45H,1-4H3,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4
• 이성체 SMILES: CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(C=C3O)S(=O)(=O)[O-])OC)NC(=O)NC4=C(C=C(C(=C4)C)N=NC5=C6C(=CC(=C5)S(=O)(=O)[O-])C=C(C=C6O)S(=O)(=O)[O-])OC.[Na+].[Na+].[Na+].[Na+]
• 분자량: 1048.9
• Reaxy-Rn: 8968251
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8968251&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives Naphthols and derivatives N-phenylureas 1-sulfo,2-unsubstituted aromatic compounds Methoxyanilines Anisoles Methoxybenzenes Phenoxy compounds 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Toluenes Sulfonyls Organosulfonic acids Ureas Azo compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic sodium salts Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonate - 1-naphthol - N-phenylurea - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Urea - Azo compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic alkali metal salt - Ether - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organosulfur compound - Carbonyl group - Organic oxide - Organic sodium salt - Organic nitrogen compound - Organic cation - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 녹는점(°C): >300° C
• 분자량: 1048.900 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 8
• Exact Mass: 1048 Da
• Monoisotopic Mass: 1048 Da
• Topological Polar Surface Area: 412.000 Ų
• Heavy Atom Count: 68
• Formal Charge: 0
• Complexity: 1960.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

XLogP3

참고 문헌

1. Jing Wang, Haijun Bi, Mengru Li, Hui Wang, Manman Xue, Jieyao Yu, Chi-Tang Ho, Liang Zhang, Qinglin Zhuo, Jiadao Jiang, Xiaochun Wan, Xiaoting Zhai.  (2023)  Contribution of theanine to the temperature-induced changes in aroma profile of Wuyi rock tea.  FOOD RESEARCH INTERNATIONAL,      [PMID:37254434] [10.1016/j.foodres.2023.112860]

2. Chunmei Zhou, Xin Tang, Rui Shi, Caihong Liu, Pingan Zhu, Liqiu Wang.  (2024)  All-Aqueous Soft Milli-swimmers.  ACS Applied Materials & Interfaces,      [PMID:39042714] [10.1021/acsami.4c05914]

3. Xiao Tu, Jiaxin Hu, Jinghao Peng, Qihan Chen, Yangle Zhao, Zemao Gu.  (2025)  Discovery of thymoquinone analogues with high anthelmintic activity against monogenean infections in goldfish (Carassius auratus).  VETERINARY PARASITOLOGY,      [PMID:39837239] [10.1016/j.vetpar.2025.110401]