U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C26H56N.CH3O4S
Molecular Weight 493.827
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CETYL ETHYLHEXYLDIMONIUM METHOSULFATE

SMILES

COS([O-])(=O)=O.CCCCCCCCCCCCCCCC[N+](C)(C)CC(CC)CCCC

InChI

InChIKey=HHEHTCKCCNOREU-UHFFFAOYSA-M
InChI=1S/C26H56N.CH4O4S/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-22-24-27(4,5)25-26(8-3)23-10-7-2;1-5-6(2,3)4/h26H,6-25H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1

HIDE SMILES / InChI

Molecular Formula CH3O4S
Molecular Weight 111.097
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C26H56N
Molecular Weight 382.7295
Charge 1
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 11:02:14 GMT 2023
Edited
by admin
on Sat Dec 16 11:02:14 GMT 2023
Record UNII
YPV9ACH262
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CETYL ETHYLHEXYLDIMONIUM METHOSULFATE
Common Name English
1-HEXADECANAMINIUM, N-(2-ETHYLHEXYL)-N,N-DIMETHYL-, METHOSULFATE (1:1)
Systematic Name English
Code System Code Type Description
FDA UNII
YPV9ACH262
Created by admin on Sat Dec 16 11:02:14 GMT 2023 , Edited by admin on Sat Dec 16 11:02:14 GMT 2023
PRIMARY
PUBCHEM
139033218
Created by admin on Sat Dec 16 11:02:14 GMT 2023 , Edited by admin on Sat Dec 16 11:02:14 GMT 2023
PRIMARY