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

Details

Stereochemistry ACHIRAL
Molecular Formula C25H54N.HO4S
Molecular Weight 465.774
Optical Activity NONE
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of METHYLTRICAPRYLYLAMMONIUM BISULFATE

SMILES

OS([O-])(=O)=O.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC

InChI

InChIKey=MWSPFHZPVVWJCO-UHFFFAOYSA-M
InChI=1S/C25H54N.H2O4S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5(2,3)4/h5-25H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1

HIDE SMILES / InChI

Molecular Formula C25H54N
Molecular Weight 368.703
Charge 1
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity NONE

Molecular Formula HO4S
Molecular Weight 97.071
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Tue Apr 01 16:25:45 GMT 2025
Edited
by admin
on Tue Apr 01 16:25:45 GMT 2025
Record UNII
WK5C0BIA55
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-OCTANAMINIUM, N-METHYL-N,N-DIOCTYL-, SULFATE (1:1)
Preferred Name English
METHYLTRICAPRYLYLAMMONIUM BISULFATE
Systematic Name English
TRIOCTYLMETHYLAMMONIUM HYDROGEN SULFATE
Systematic Name English
TRIOCTYLMETHYLAMMONIUM BISULFATE
Systematic Name English
METHYLTRIOCTYLAMMONIUM HYDROGEN SULFATE
Systematic Name English
Code System Code Type Description
PUBCHEM
10939560
Created by admin on Tue Apr 01 16:25:45 GMT 2025 , Edited by admin on Tue Apr 01 16:25:45 GMT 2025
PRIMARY
FDA UNII
WK5C0BIA55
Created by admin on Tue Apr 01 16:25:45 GMT 2025 , Edited by admin on Tue Apr 01 16:25:45 GMT 2025
PRIMARY
CAS
59158-14-4
Created by admin on Tue Apr 01 16:25:45 GMT 2025 , Edited by admin on Tue Apr 01 16:25:45 GMT 2025
PRIMARY
EPA CompTox
DTXSID70449043
Created by admin on Tue Apr 01 16:25:45 GMT 2025 , Edited by admin on Tue Apr 01 16:25:45 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE