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

Details

Stereochemistry RACEMIC
Molecular Formula C22H39N2O5.2Na.HO
Molecular Weight 474.5423
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DISODIUM 1-(2-(2-CARBOXYETHOXY)ETHYL)-1-(2-CARBOXYETHYL)-4,5-DIHYDRO-2-UNDECYL-1H-IMIDAZOLIUM HYDROXIDE

SMILES

[OH-].[Na+].[Na+].CCCCCCCCCCCC1=NCC[N+]1(CCOCCC([O-])=O)CCC([O-])=O

InChI

InChIKey=SMQFXDSODUOFHN-UHFFFAOYSA-L
InChI=1S/C22H40N2O5.2Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-20-23-14-16-24(20,15-12-21(25)26)17-19-29-18-13-22(27)28;;;/h2-19H2,1H3,(H-,25,26,27,28);;;1H2/q;2*+1;/p-2

HIDE SMILES / InChI

Molecular Formula C22H39N2O5
Molecular Weight 411.5555
Charge -1
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula HO
Molecular Weight 17.0073
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 Sat Dec 16 08:25:20 GMT 2023
Edited
by admin
on Sat Dec 16 08:25:20 GMT 2023
Record UNII
WU937CKL4U
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DISODIUM 1-(2-(2-CARBOXYETHOXY)ETHYL)-1-(2-CARBOXYETHYL)-4,5-DIHYDRO-2-UNDECYL-1H-IMIDAZOLIUM HYDROXIDE
Systematic Name English
1H-IMIDAZOLIUM, 1-(2-(2-CARBOXYETHOXY)ETHYL)-1-(2-CARBOXYETHYL)-4,5-DIHYDRO-2-UNDECYL-, HYDROXIDE, SODIUM SALT (1:1:2)
Systematic Name English
1H-IMIDAZOLIUM, 1-(2-(2-CARBOXYETHOXY)ETHYL)-1-(2-CARBOXYETHYL)-4,5-DIHYDRO-2-UNDECYL-, HYDROXIDE, DISODIUM SALT
Common Name English
Code System Code Type Description
CAS
68929-04-4
Created by admin on Sat Dec 16 08:25:20 GMT 2023 , Edited by admin on Sat Dec 16 08:25:20 GMT 2023
PRIMARY
EPA CompTox
DTXSID801019804
Created by admin on Sat Dec 16 08:25:20 GMT 2023 , Edited by admin on Sat Dec 16 08:25:20 GMT 2023
PRIMARY
ECHA (EC/EINECS)
273-035-4
Created by admin on Sat Dec 16 08:25:20 GMT 2023 , Edited by admin on Sat Dec 16 08:25:20 GMT 2023
PRIMARY
PUBCHEM
111817
Created by admin on Sat Dec 16 08:25:20 GMT 2023 , Edited by admin on Sat Dec 16 08:25:20 GMT 2023
PRIMARY
FDA UNII
WU937CKL4U
Created by admin on Sat Dec 16 08:25:20 GMT 2023 , Edited by admin on Sat Dec 16 08:25:20 GMT 2023
PRIMARY