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

C20H28I3N3O9 — CID 19767252

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

5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(1,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 19767252) has the molecular formula C20H28I3N3O9 and a molecular weight of 835.17 g/mol. Its IUPAC name is 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(1,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(1,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 19767252
• Molecular Formula: C20H28I3N3O9
• Molecular Weight: 835.17 g/mol
• Exact Mass: 834.90
• IUPAC Name: 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(1,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NC(O)CCO)c(I)c(C(=O)NC(O)CCO)c1I
• InChI: InChI=1S/C20H28I3N3O9/c1-9(29)26(7-10(30)8-35-2)18-16(22)13(19(33)24-11(31)3-5-27)15(21)14(17(18)23)20(34)25-12(32)4-6-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)
• InChIKey: UGPSAMXKIJUABV-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 188.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.17
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(1,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 19767252) is 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(1,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(1,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NC(O)CCO)c(I)c(C(=O)NC(O)CCO)c1I.

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

The InChIKey is UGPSAMXKIJUABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28I3N3O9/c1-9(29)26(7-10(30)8-35-2)18-16(22)13(19(33)24-11(31)3-5-27)15(21)14(17(18)23)20(34)25-12(32)4-6-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34).

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

5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(1,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 835.17 g/mol, XLogP of -0.28, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(1,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 19767252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).