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

C19H24I3N3O9 — CID 152972840

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

5-[acetyl(2,3-dihydroxypropyl)amino]-1-N-(2,3-dihydroxypropyl)-3-N-(2,3-dihydroxypropylidene)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 152972840) has the molecular formula C19H24I3N3O9 and a molecular weight of 819.12 g/mol. Its IUPAC name is 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N-(2,3-dihydroxypropyl)-3-N-(2,3-dihydroxypropylidene)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N-(2,3-dihydroxypropyl)-3-N-(2,3-dihydroxypropylidene)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 152972840
• Molecular Formula: C19H24I3N3O9
• Molecular Weight: 819.12 g/mol
• Exact Mass: 818.86
• IUPAC Name: 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N-(2,3-dihydroxypropyl)-3-N-(2,3-dihydroxypropylidene)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)/N=C/C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C19H24I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h2,9-11,26-28,30-32H,3-7H2,1H3,(H,24,34)/b23-2+
• InChIKey: USUYYXBZSDGCQK-ZTHPEUCGSA-N
• XLogP: -1.15
• TPSA: 200.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.12
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N-(2,3-dihydroxypropyl)-3-N-(2,3-dihydroxypropylidene)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 152972840) is 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N-(2,3-dihydroxypropyl)-3-N-(2,3-dihydroxypropylidene)-2,4,6-triiodobenzene-1,3-dicarboxamide.

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

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

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

The InChIKey is USUYYXBZSDGCQK-ZTHPEUCGSA-N. The full InChI is InChI=1S/C19H24I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h2,9-11,26-28,30-32H,3-7H2,1H3,(H,24,34)/b23-2+.

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

5-[acetyl(2,3-dihydroxypropyl)amino]-1-N-(2,3-dihydroxypropyl)-3-N-(2,3-dihydroxypropylidene)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 819.12 g/mol, XLogP of -1.15, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N-(2,3-dihydroxypropyl)-3-N-(2,3-dihydroxypropylidene)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 152972840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).