Astrazon Red 6B , CAS No.6441-82-3

CAS: 6441-82-3 Cat. No.: A353938 분자식: C₂₄H₃₀Cl₂N₂ 분자량: 417.41 EC 번호: 229-227-5 PubChem CID: 6538422

Synonyms

MFCD00059990 | Red Astrazone 66 | Genacryl Red 6B | BS-23474 | Aizen Cathilon Red 6B | Basic violet 7 | C.I. 48020 | Nabor Brilliant Red 6B | Aizen Cathilon Red 6BH | NSC4433 | NSC-4433 | Sumiacryl Red 6B | (E)-2-(4-((2-chloroethyl)(ethyl)amino)-2-methyls

Storage

Room temperature

Shipped In

Normal

사양

동의어

MFCD00059990 | Red Astrazone 66 | Genacryl Red 6B | BS-23474 | Aizen Cathilon Red 6B | Basic violet 7 | C.I. 48020 | Nabor Brilliant Red 6B | Aizen Cathilon Red 6BH | NSC4433 | NSC-4433 | Sumiacryl Red 6B | (E)-2-(4-((2-chloroethyl)(ethyl)amino)-2-methyls

보관 조건

Room temperature

배송

Normal

이름과 식별자

Pubchem Sid

528776305

정식 스마일

CCN(CCCl)C1=CC(=C(C=C1)C=CC2=[N+](C3=CC=CC=C3C2(C)C)C)C.[Cl-]

IUPAC Name

N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride

InChIKey

JQZWHMOVSQRYRN-UHFFFAOYSA-M

INCHI

1S/C24H30ClN2.ClH/c1-6-27(16-15-25)20-13-11-19(18(2)17-20)12-14-23-24(3,4)21-9-7-8-10-22(21)26(23)5;/h7-14,17H,6,15-16H2,1-5H3;1H/q+1;/p-1

이성체 SMILES

CCN(CCCl)C1=CC(=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3C2(C)C)C)C.[Cl-]

PubChem CID

6538422

분자량

417.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Styrenes Dialkylarylamines Aniline and substituted anilines Aminotoluenes Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic chloride salts Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Styrene - Toluene - Benzenoid - Monocyclic benzene moiety - Tertiary amine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Alkyl halide - Alkyl chloride - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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

• 분자량: 417.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 416.179 Da
• Monoisotopic Mass: 416.179 Da
• Topological Polar Surface Area: 6.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 565.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3