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

C15H18I3N3O7 — CID 21466690

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

3-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 21466690) has the molecular formula C15H18I3N3O7 and a molecular weight of 733.03 g/mol. Its IUPAC name is 3-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 21466690
• Molecular Formula: C15H18I3N3O7
• Molecular Weight: 733.03 g/mol
• Exact Mass: 732.83
• IUPAC Name: 3-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: NC(=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I
• InChI: InChI=1S/C15H18I3N3O7/c16-10-8(14(19)27)11(17)13(21(1-2-22)7(26)5-24)12(18)9(10)15(28)20-3-6(25)4-23/h6,22-25H,1-5H2,(H2,19,27)(H,20,28)
• InChIKey: RKHJTMSBLJTRKD-UHFFFAOYSA-N
• XLogP: -1.00
• TPSA: 173.42 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	733.03
LogP ≤ 5	-1.00
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-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 21466690) is 3-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

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

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

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

The InChIKey is RKHJTMSBLJTRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18I3N3O7/c16-10-8(14(19)27)11(17)13(21(1-2-22)7(26)5-24)12(18)9(10)15(28)20-3-6(25)4-23/h6,22-25H,1-5H2,(H2,19,27)(H,20,28).

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

3-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 733.03 g/mol, XLogP of -1.00, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 21466690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).