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81646-13-1

Basic Information
CAS No.: 81646-13-1
Name: docosyl-trimethyl-azanium; sulfonatooxymethane
Article Data: 2
Cas Database
Molecular Structure:
Molecular Structure of 81646-13-1 (docosyl-trimethyl-azanium; sulfonatooxymethane)
Formula: C26H57NO4S
Molecular Weight: 479.809
Synonyms: 1-Docosanaminium, N,N,N-trimethyl-, methosulfate;Incroquat BTQ 25C;N,N,N-Trimethyl-1-docosanaminium methosulfate;Docosyltrimethylammonium methyl sulphate;1-Docosanaminium,N,N,N-trimethyl-,methyl sulfate;Behenyl trimethyl ammonium methosulfate;Behentrimonium methosulfate;Behenyl Trimethyl Ammonium Methylsulfate;
EINECS: 279-791-1
Density: N/A
Melting Point: N/A
Boiling Point: N/A
Flash Point: N/A
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 74.81000
LogP: 8.68830
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1599-67-3
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  • docosyltrimethylammonium methyl sulphate CAS 	81646-13-1 C26H57NO4S

  • Casno:

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  • CAS:81646-13-1 	Docosyltrimethylammonium methyl sulfate

  • Casno:

    81646-13-1

    CAS:81646-13-1 Docosyltrimethylammonium methyl sulfate

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Specification

The Behentrimonium methosulfate is an organic compound with the formula C26H57NO4S. The IUPAC name of this c hemical is docosyl(trimethyl)azanium; methyl sulfate. With the CAS registry number 81646-13-1, it is also named as N,N,N-Trimethyl-1-docosanaminium methosulfate. Additionally, this chemical is anti-static, so it can make the hair shiny. And it is also used as surface active agent.

The other characteristics of Behentrimonium methosulfate can be summarized as: (1)ACD/LogP: 4.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.99; (4)ACD/LogD (pH 7.4): 4.99; (5)ACD/BCF (pH 5.5): 3632; (6)ACD/BCF (pH 7.4): 3632; (7)ACD/KOC (pH 5.5): 12301.17; (8)ACD/KOC (pH 7.4): 12301.17; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 21; (12)Rotatable Bond Count: 21; (13)Exact Mass: 479.40083; (14)MonoIsotopic Mass: 479.40083; (15)Topological Polar Surface Area: 74.8; (16)Heavy Atom Count: 32; (17)Complexity: 344.

People can use the following data to convert to the molecule structure.
1. SMILES:[O-]S(=O)(=O)OC.C[N+](C)(CCCCCCCCCCCCCCCCCCCCCC)C
2. InChI:InChI=1/C25H54N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-5-6(2,3)4/h5-25H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1