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

Details

Stereochemistry ACHIRAL
Molecular Formula C23H42N.Cl
Molecular Weight 368.039
Optical Activity NONE
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-METHYL-4-DODECYLBENZYLTRIMETHYLAMMONIUM CHLORIDE

SMILES

[Cl-].CCCCCCCCCCCCC1=CC=C(C[N+](C)(C)C)C(C)=C1

InChI

InChIKey=CBZFWTHJISVKQG-UHFFFAOYSA-M
InChI=1S/C23H42N.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(21(2)19-22)20-24(3,4)5;/h17-19H,6-16,20H2,1-5H3;1H/q+1;/p-1

HIDE SMILES / InChI

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C23H42N
Molecular Weight 332.5863
Charge 1
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 23:32:52 GMT 2025
Edited
by admin
on Mon Mar 31 23:32:52 GMT 2025
Record UNII
SK0K75860M
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-METHYL-4-DODECYLBENZYLTRIMETHYLAMMONIUM CHLORIDE
Systematic Name English
PACOMA L
Preferred Name English
(DODECYLMETHYLBENZYL)TRIMETHYLAMMONIUM CHLORIDE
Systematic Name English
BENZENEMETHANAMINIUM, 4-DODECYL-N,N,N,2-TETRAMETHYL-, CHLORIDE (1:1)
Systematic Name English
Code System Code Type Description
ECHA (EC/EINECS)
249-269-8
Created by admin on Mon Mar 31 23:32:52 GMT 2025 , Edited by admin on Mon Mar 31 23:32:52 GMT 2025
PRIMARY
CAS
1187753-48-5
Created by admin on Mon Mar 31 23:32:52 GMT 2025 , Edited by admin on Mon Mar 31 23:32:52 GMT 2025
PRIMARY
PUBCHEM
20096296
Created by admin on Mon Mar 31 23:32:52 GMT 2025 , Edited by admin on Mon Mar 31 23:32:52 GMT 2025
PRIMARY
EPA CompTox
DTXSID50904625
Created by admin on Mon Mar 31 23:32:52 GMT 2025 , Edited by admin on Mon Mar 31 23:32:52 GMT 2025
PRIMARY
CAS
28855-27-8
Created by admin on Mon Mar 31 23:32:52 GMT 2025 , Edited by admin on Mon Mar 31 23:32:52 GMT 2025
GENERIC (FAMILY)
FDA UNII
SK0K75860M
Created by admin on Mon Mar 31 23:32:52 GMT 2025 , Edited by admin on Mon Mar 31 23:32:52 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY