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Details

Stereochemistry ACHIRAL
Molecular Formula C15H22N4O9.Gd.H
Molecular Weight 560.6173
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GADOLINIUM 3,6,9-TRIS(CARBOXYMETHYL)-11-OXO-3,6,9,12-TETRAAZATRIDECANOATE

SMILES

CN=C(CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-])[O-].[Gd+3]

InChI

InChIKey=VMSSHWLKUIABMR-UHFFFAOYSA-K
InChI=1S/C15H26N4O9.Gd/c1-16-11(20)6-18(8-13(23)24)4-2-17(7-12(21)22)3-5-19(9-14(25)26)10-15(27)28;/h2-10H2,1H3,(H,16,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3

HIDE SMILES / InChI

Molecular Formula C15H22N4O9
Molecular Weight 402.3572
Charge -4
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula H
Molecular Weight 1.0079
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula Gd
Molecular Weight 157.2521
Charge 3
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 Fri Jun 25 20:42:56 UTC 2021
Edited
by admin
on Fri Jun 25 20:42:56 UTC 2021
Record UNII
I2BEW1253G
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
GADOLINIUM 3,6,9-TRIS(CARBOXYMETHYL)-11-OXO-3,6,9,12-TETRAAZATRIDECANOATE
Systematic Name English
GADODIAMIDE HYDRATE SPECIFIED IMPURITY A
Common Name English
GADOLINATE(1-), AQUA(5,8,11-TRIS((CARBOXY-.KAPPA.O)METHYL)-3-(OXO-.KAPPA.O)-2,5,8,11-TETRAAZATRIDECAN-13-OATO(4-)-.KAPPA.N5,.KAPPA.N8,.KAPPA.N11,.KAPPA.O13)-
Systematic Name English
Code System Code Type Description
PUBCHEM
10415401
Created by admin on Fri Jun 25 20:42:57 UTC 2021 , Edited by admin on Fri Jun 25 20:42:57 UTC 2021
PRIMARY
FDA UNII
I2BEW1253G
Created by admin on Fri Jun 25 20:42:57 UTC 2021 , Edited by admin on Fri Jun 25 20:42:57 UTC 2021
PRIMARY
CAS
191978-86-6
Created by admin on Fri Jun 25 20:42:56 UTC 2021 , Edited by admin on Fri Jun 25 20:42:56 UTC 2021
PRIMARY
Related Record Type Details
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