Chemical identity

N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-(methylamino)-2-oxoethoxy)isophthalamide

CAS 104517-95-5 · C17H22I3N3O8

01Identity

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

Lazychem IDLC-17326
PubChem CID11239718
NameN1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-(methylamino)-2-oxoethoxy)isophthalamide
CAS RN104517-95-5
Molecular formulaC17H22I3N3O8
Molecular weight777.09 g/mol
IUPAC nameN1,N3-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-(methylamino)-2-oxoethoxy)isophthalamide
InChIKeyRZINTRRZGJKOOY-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 11239718
2D structure: N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-(methylamino)-2-oxoethoxy)isophthalamide, CAS 104517-95-5
Structure of N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-(methylamino)-2-oxoethoxy)isophthalamide (CAS 104517-95-5). LazyChem record. Source identity: PubChem CID 11239718. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC17H22I3N3O8
InChIKeyRZINTRRZGJKOOY-UHFFFAOYSA-N
Ring count1
Defined stereocentres0
Unassigned stereocentres2
SMILESCNC(=O)COC1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
InChIInChI=1S/C17H22I3N3O8/c1-21-9(28)6-31-15-13(19)10(16(29)22-2-7(26)4-24)12(18)11(14(15)20)17(30)23-3-8(27)5-25/h7-8,24-27H,2-6H2,1H3,(H,21,28)(H,22,29)(H,23,30)

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 104517-95-5 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 104517-95-5 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Iomeprol

View API and impurity family

Other names

  • Iomeprol Impurity 1
  • 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide

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