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

C18H24I3N3O9 — CID 139607793

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

1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 139607793) has the molecular formula C18H24I3N3O9 and a molecular weight of 807.11 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 139607793
• Molecular Formula: C18H24I3N3O9
• Molecular Weight: 807.11 g/mol
• Exact Mass: 806.86
• IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: O=C(NCC(O)CO)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C18H24I3N3O9/c19-12-10(17(32)22-1-8(29)5-27)13(20)15(24-16(31)7(3-25)4-26)14(21)11(12)18(33)23-2-9(30)6-28/h7-9,25-30H,1-6H2,(H,22,32)(H,23,33)(H,24,31)
• InChIKey: BPQLXFLQTBCRKT-UHFFFAOYSA-N
• XLogP: -1.79
• TPSA: 208.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.11
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 139607793) is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

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

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

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

The InChIKey is BPQLXFLQTBCRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24I3N3O9/c19-12-10(17(32)22-1-8(29)5-27)13(20)15(24-16(31)7(3-25)4-26)14(21)11(12)18(33)23-2-9(30)6-28/h7-9,25-30H,1-6H2,(H,22,32)(H,23,33)(H,24,31).

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

1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 807.11 g/mol, XLogP of -1.79, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 139607793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).