CID 31850

C28H31I6N5O13 — CID 31850

About CID 31850

CID 31850 (PubChem CID 31850) has the molecular formula C28H31I6N5O13 and a molecular weight of 1407.00 g/mol. Its IUPAC name is 3-[[3-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: CID 31850
• PubChem CID: 31850
• Molecular Formula: C28H31I6N5O13
• Molecular Weight: 1407.00 g/mol
• Exact Mass: 1406.62
• IUPAC Name: 3-[[3-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;6-(methylamino)hexane-1,2,3,4,5-pentol
• SMILES: CNCC(C(C(C(CO)O)O)O)O.CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I
• InChIKey: JNRBSXMZRLPHQI-UHFFFAOYSA-N
• XLogP: N/A
• TPSA: 304.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: 1070

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}