2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide

C13H14I3N3O6 — CID 87595486

About 2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide

2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide (PubChem CID 87595486) has the molecular formula C13H14I3N3O6 and a molecular weight of 688.98 g/mol. Its IUPAC name is 2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide
• PubChem CID: 87595486
• Molecular Formula: C13H14I3N3O6
• Molecular Weight: 688.98 g/mol
• Exact Mass: 688.80
• IUPAC Name: 2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide
• SMILES: CNC(=O)c1c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(N)=O)c1I
• InChI: InChI=1S/C13H14I3N3O6/c1-18-12(24)5-6(14)4(11(17)23)7(15)9(8(5)16)19-13(25)10(22)3(21)2-20/h3,10,20-22H,2H2,1H3,(H2,17,23)(H,18,24)(H,19,25)
• InChIKey: YCGFSKZQJXBZBJ-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 161.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.98
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	6
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 2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide?

The IUPAC name of 2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide (CID 87595486) is 2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide.

What is the SMILES notation for 2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide?

The canonical SMILES for 2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide is CNC(=O)c1c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(N)=O)c1I.

What is the InChIKey of 2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide?

The InChIKey is YCGFSKZQJXBZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14I3N3O6/c1-18-12(24)5-6(14)4(11(17)23)7(15)9(8(5)16)19-13(25)10(22)3(21)2-20/h3,10,20-22H,2H2,1H3,(H2,17,23)(H,18,24)(H,19,25).

What are the key properties of 2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide?

2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide has a molecular weight of 688.98 g/mol, XLogP of -0.39, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide is sourced from PubChem (CID 87595486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).