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2478-29-7

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Basic Information
CAS No.: 2478-29-7
Name: hexadecyltrimethylammonium, salt with 1,2-benzisothiazol-3(2H)-one 1,1-dioxide (1:1)
Molecular Structure:
Molecular Structure of 2478-29-7 (hexadecyltrimethylammonium, salt with 1,2-benzisothiazol-3(2H)-one 1,1-dioxide (1:1))
Formula: C26H46N2O3S
Molecular Weight: 466.72
Synonyms: 1-Hexadecanaminium, N,N,N-trimethyl-, salt with 1,2-benzisothiazol-3(2H)-one, 1,1-dioxide (1:1);Cetyltrimethylammonium saccharinate;Hexadecyltrimethylammonium, salt with 1,2-benzisothiazol-3(2H)-one1,1-dioxide (1:1);1-Hexadecanaminium, N,N,N-trimethyl-, salt with 1,2-benzisothiazol-3(2H)-one 1,1-dioxide (1:1);
EINECS: 219-608-4
PSA: 77.94000
LogP: 7.25630
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    2478-29-7 hexadecyltrimethylammonium, salt with 1,2-benzisothiazol-3(2H)-one 1,1-dioxide (1:1)

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Specification

The Cetrimonium saccharinate, with the CAS registry number 2478-29-7, is also known as N,N,N-Trimethylhexadecan-1-aminium 1,2-benzothiazol-3-olate 1,1-dioxide. Its EINECS registry number is 219-608-4. This chemical's molecular formula is C26H46N2O3S and molecular weight is 466.72. What's more, its IUPAC name is called 1,1-Dioxo-1,2-benzothiazol-3-olate; hexadecyl(trimethyl)azanium.

Physical properties about Cetrimonium saccharinate are: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 2.4; (5)ACD/BCF (pH 5.5): 39.19; (6)ACD/BCF (pH 7.4): 39.19; (7)ACD/KOC (pH 5.5): 480.86; (8)ACD/KOC (pH 7.4): 480.86; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 0 Å2.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-]/C2=N/S(=O)(=O)c1ccccc12.CCCCCCCCCCCCCCCC[N+](C)(C)C
(2) InChI: InChI=1S/C19H42N.C7H5NO3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h5-19H2,1-4H3;1-4H,(H,8,9)/q+1;/p-1
(3) InChIKey: GDORIPGFFDIMOW-UHFFFAOYSA-M