N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide

C15H19I3N2O6 — CID 18429299

About N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide

N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide (PubChem CID 18429299) has the molecular formula C15H19I3N2O6 and a molecular weight of 704.04 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide.

Molecular Properties

• Compound Name: N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide
• PubChem CID: 18429299
• Molecular Formula: C15H19I3N2O6
• Molecular Weight: 704.04 g/mol
• Exact Mass: 703.84
• IUPAC Name: N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide
• SMILES: CC(O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
• InChI: InChI=1S/C15H19I3N2O6/c1-6(23)9-11(16)10(15(26)20(2)3-7(24)4-21)13(18)14(12(9)17)19-8(25)5-22/h6-7,21-24H,3-5H2,1-2H3,(H,19,25)
• InChIKey: JPLKYMGOYPZYGD-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 130.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.04
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide?

The IUPAC name of N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide (CID 18429299) is N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide.

What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide?

The canonical SMILES for N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide is CC(O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I.

What is the InChIKey of N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide?

The InChIKey is JPLKYMGOYPZYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19I3N2O6/c1-6(23)9-11(16)10(15(26)20(2)3-7(24)4-21)13(18)14(12(9)17)19-8(25)5-22/h6-7,21-24H,3-5H2,1-2H3,(H,19,25).

What are the key properties of N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide?

N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide has a molecular weight of 704.04 g/mol, XLogP of 0.91, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide is sourced from PubChem (CID 18429299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).