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

Details

Stereochemistry RACEMIC
Molecular Formula C19H19I3N2O9
Molecular Weight 800.0756
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-(((2,3-BIS(ACETYLOXY)PROPYL)AMINO)CARBONYL)-5-(DIACETYLAMINO)-2,4,6-TRIIODOBENZOIC ACID

SMILES

CC(=O)OCC(CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(N(C(C)=O)C(C)=O)=C1I)OC(C)=O

InChI

InChIKey=ZZBQOACFJTXVER-UHFFFAOYSA-N
InChI=1S/C19H19I3N2O9/c1-7(25)24(8(2)26)17-15(21)12(14(20)13(16(17)22)19(30)31)18(29)23-5-11(33-10(4)28)6-32-9(3)27/h11H,5-6H2,1-4H3,(H,23,29)(H,30,31)

HIDE SMILES / InChI

Molecular Formula C19H19I3N2O9
Molecular Weight 800.0756
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:05:09 GMT 2023
Edited
by admin
on Sat Dec 16 14:05:09 GMT 2023
Record UNII
MRB5SKE2ZK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-(((2,3-BIS(ACETYLOXY)PROPYL)AMINO)CARBONYL)-5-(DIACETYLAMINO)-2,4,6-TRIIODOBENZOIC ACID
Systematic Name English
BENZOIC ACID, 3-(((2,3-BIS(ACETYLOXY)PROPYL)AMINO)CARBONYL)-5-(DIACETYLAMINO)-2,4,6-TRIIODO-
Systematic Name English
3-(ACETYLAMINO)-5-(DIACETYLAMINO)-2,4,6-TRIIODOBENZOIC ACID
Systematic Name English
Code System Code Type Description
PUBCHEM
21466685
Created by admin on Sat Dec 16 14:05:09 GMT 2023 , Edited by admin on Sat Dec 16 14:05:09 GMT 2023
PRIMARY
CAS
134768-66-4
Created by admin on Sat Dec 16 14:05:09 GMT 2023 , Edited by admin on Sat Dec 16 14:05:09 GMT 2023
PRIMARY
FDA UNII
MRB5SKE2ZK
Created by admin on Sat Dec 16 14:05:09 GMT 2023 , Edited by admin on Sat Dec 16 14:05:09 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY