Chemical identity

Iohexol EP Impurity J / Iohexol Related Compound B

CAS 76801-93-9 · C14H18I3N3O6

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-17315
PubChem CID10395011
NameIohexol EP Impurity J / Iohexol Related Compound B
CAS RN76801-93-9
Molecular formulaC14H18I3N3O6
Molecular weight705.03 g/mol
IUPAC name5-amino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6- triiodobenzene-1,3-dicarboxamide
InChIKeyKAEGSAWWVYMWIQ-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 10395011
2D structure: Iohexol EP Impurity J / Iohexol Related Compound B, CAS 76801-93-9
Structure of Iohexol EP Impurity J / Iohexol Related Compound B (CAS 76801-93-9). LazyChem record. Source identity: PubChem CID 10395011. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC14H18I3N3O6
InChIKeyKAEGSAWWVYMWIQ-UHFFFAOYSA-N
Ring count1
Defined stereocentres0
Unassigned stereocentres2
SMILESC(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)NCC(CO)O)I
InChIInChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-1-5(23)3-21)10(16)12(18)11(17)8(9)14(26)20-2-6(24)4-22/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)

03Stereochemistry

The published structure contains 0 defined and 2 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres02D structure
Unassigned stereocentres22D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 76801-93-9 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 76801-93-9 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Iohexol

View API and impurity family

Other names

  • Iohexol Impurity J CRS (I0320820)
  • Iohexol EP Impurity J
  • Iohexol Related Compound B
  • 5-Amino-N,N'-Bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
  • 5-amino-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide
  • 3,5-Bis(2,3-dihydroxypropylaminocarbonyl)-2,4,6-triiodoaniline
  • 5-Amino-N,N’-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide
  • 5-Amino-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources