CAS No.81646-13-1,docosyl-trimethyl-azanium; sulfonatooxymethane Suppliers

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Basic Information

Molecular Structure:
CAS No.:	81646-13-1
Name:	docosyl-trimethyl-azanium; sulfonatooxymethane
Article Data:	2
Cas Database

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

Raw Materials

77-78-1

6938-66-5

21542-96-1

Downstream Products

1599-67-3

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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