Patent blue V Hemicalcium Salt - AR , CAS No.3536-49-0

CAS: 3536-49-0 Cat. No.: P104921 Molecular Weight: 579.71 EC Number: 222-573-8

GRADE & PURITY AR

Synonyms

4,4',4''-methanetriyltris(N,N-dimethylaniline) | ACID BLUE 3 [INCI] | C.I. Acid Blue 3 | CI FOOD BLUE 5 | PATENT BLUE V (E 131) | Patent Blue V and L | EINECS 222-573-8 | Ethanaminium, N-[4-[[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylene]-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4, 4', 4''-methanetriyltris(N, N-dimethylaniline) | ACID BLUE 3 [INCI] | C.I. Acid Blue 3 | CI FOOD BLUE 5 | PATENT BLUE V (E 131) | Patent Blue V and L | EINECS 222-573-8 | Ethanaminium, N-[4-[[4-(diethylamino)phenyl](5-hydroxy-2, 4-disulfophenyl)methylene]-

Specifications & Purity

AR

Storage

Room temperature

Shipped In

Normal

Grade

AR

Names and Identifiers

• Pubchem Sid: 504755143
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755143
• Canonical Smiles: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Ca+2]
• IUPAC Name: calcium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulfonate
• InChIKey: RTMBGDBBDQKNNZ-UHFFFAOYSA-L
• INCHI: 1S/2C27H32N2O7S2.Ca/c2*1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h2*9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;;+2/p-2
• Isomeric SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Ca+2]
• Molecular Weight: 579.71
• Reaxy-Rn: 7109545
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7109545&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aniline and substituted anilines Dialkylarylamines 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Secondary ketimines Organosulfonic acids Azomethines Propargyl-type 1,3-dipolar organic compounds Organic calcium salts Organic oxides Organic zwitterions Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Diphenylmethane - Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Azomethine - Secondary ketimine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Tertiary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic calcium salt - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic zwitterion - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Organic salt - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 1159.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 14
• Exact Mass: 1158.28 Da
• Monoisotopic Mass: 1158.28 Da
• Topological Polar Surface Area: 315.000 Ų
• Heavy Atom Count: 77
• Formal Charge: 0
• Complexity: 1070.000
• 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: 3

XLogP3

References

1. Shuangshou Wang, Lu Zhang, Qiwen Jin, Zhongqiu Xu, Jiayi Zhao, Yuwen Ding, Wenzhi Li, Peng Lin, Jing Gu, Qi Zhang, Yang Chen, Hongmei Chen, Tingxuan Yan.  (2022)  Filter paper-based colorimetric analysis: An instrument-free strategy for semiquantitative naked-eye detection of food colorants.  FOOD CHEMISTRY,      [PMID:35551021] [10.1016/j.foodchem.2022.133087]