3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide

C14H16I3N3O6 — CID 90370677

About 3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide

3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 90370677) has the molecular formula C14H16I3N3O6 and a molecular weight of 703.01 g/mol. Its IUPAC name is 3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 90370677
• Molecular Formula: C14H16I3N3O6
• Molecular Weight: 703.01 g/mol
• Exact Mass: 702.82
• IUPAC Name: 3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: NC(=O)c1c(I)c(NCC(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C14H16I3N3O6/c15-9-7(13(18)25)10(16)12(19-1-5(23)3-21)11(17)8(9)14(26)20-2-6(24)4-22/h6,19,21-22,24H,1-4H2,(H2,18,25)(H,20,26)
• InChIKey: CZZBBYONDSOYKL-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 161.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.01
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 90370677) is 3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide is NC(=O)c1c(I)c(NCC(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of 3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is CZZBBYONDSOYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16I3N3O6/c15-9-7(13(18)25)10(16)12(19-1-5(23)3-21)11(17)8(9)14(26)20-2-6(24)4-22/h6,19,21-22,24H,1-4H2,(H2,18,25)(H,20,26).

What are the key properties of 3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 703.01 g/mol, XLogP of -0.34, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 90370677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).