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

Details

Stereochemistry ACHIRAL
Molecular Formula C27H52N2.2Cl
Molecular Weight 475.621
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-METHYLDODECYLXYLELENE BIS(TRIMETHYLAMMONIUM CHLORIDE)

SMILES

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

InChI

InChIKey=TZONKZYJDZZXHR-UHFFFAOYSA-L
InChI=1S/C27H52N2.2ClH/c1-9-10-11-12-13-14-15-16-17-18-19-25-20-26(22-28(3,4)5)24(2)27(21-25)23-29(6,7)8;;/h20-21H,9-19,22-23H2,1-8H3;2*1H/q+2;;/p-2

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 C27H52N2
Molecular Weight 404.7152
Charge 2
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 10:04:10 GMT 2023
Edited
by admin
on Sat Dec 16 10:04:10 GMT 2023
Record UNII
GZ50BZ0172
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-METHYLDODECYLXYLELENE BIS(TRIMETHYLAMMONIUM CHLORIDE)
Common Name English
J2.679.765I
Code English
PACOMA
Brand Name English
(DODECYLMETHYLXYLYLENE)BIS(TRIMETHYLAMMONIUM CHLORIDE)
Common Name English
((5-DODECYL-2-METHYL-M-PHENYLENE)DIMETHYLENE)BIS(TRIMETHYLAMMONIUM CHLORIDE)
Common Name English
1,3-BENZENEDIMETHANAMINIUM, 5-DODECYL-N1,N1,N1,N3,N3,N3,2-HEPTAMETHYL-, CHLORIDE (1:2)
Systematic Name English
Code System Code Type Description
CAS
90128-65-7
Created by admin on Sat Dec 16 10:04:10 GMT 2023 , Edited by admin on Sat Dec 16 10:04:10 GMT 2023
PRIMARY
PUBCHEM
118796519
Created by admin on Sat Dec 16 10:04:10 GMT 2023 , Edited by admin on Sat Dec 16 10:04:10 GMT 2023
PRIMARY
FDA UNII
GZ50BZ0172
Created by admin on Sat Dec 16 10:04:10 GMT 2023 , Edited by admin on Sat Dec 16 10:04:10 GMT 2023
PRIMARY
EPA CompTox
DTXSID20872943
Created by admin on Sat Dec 16 10:04:10 GMT 2023 , Edited by admin on Sat Dec 16 10:04:10 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY