3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide

C16H21I3N2O7 — CID 18429229

About 3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide

3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide (PubChem CID 18429229) has the molecular formula C16H21I3N2O7 and a molecular weight of 734.06 g/mol. Its IUPAC name is 3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide.

Molecular Properties

• Compound Name: 3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide
• PubChem CID: 18429229
• Molecular Formula: C16H21I3N2O7
• Molecular Weight: 734.06 g/mol
• Exact Mass: 733.85
• IUPAC Name: 3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide
• SMILES: CC(=O)N(CC(O)CO)c1c(I)c(CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C16H21I3N2O7/c1-7(25)21(3-9(27)5-23)15-13(18)10(6-24)12(17)11(14(15)19)16(28)20-2-8(26)4-22/h8-9,22-24,26-27H,2-6H2,1H3,(H,20,28)
• InChIKey: JKSCFBATPSPMFY-UHFFFAOYSA-N
• XLogP: -0.22
• TPSA: 150.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.06
LogP ≤ 5	-0.22
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-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide?

The IUPAC name of 3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide (CID 18429229) is 3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide.

What is the SMILES notation for 3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide?

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

What is the InChIKey of 3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide?

The InChIKey is JKSCFBATPSPMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21I3N2O7/c1-7(25)21(3-9(27)5-23)15-13(18)10(6-24)12(17)11(14(15)19)16(28)20-2-8(26)4-22/h8-9,22-24,26-27H,2-6H2,1H3,(H,20,28).

What are the key properties of 3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide?

3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide has a molecular weight of 734.06 g/mol, XLogP of -0.22, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide is sourced from PubChem (CID 18429229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).