Iotrolan

C₃₇H₄₈I₆N₆O₁₈ — CID 3738

About Iotrolan

Iotrolan (PubChem CID 3738) has the molecular formula C₃₇H₄₈I₆N₆O₁₈ and a molecular weight of 1626.24 g/mol. Its IUPAC name is 2,4,6-triiodo-5-[methyl-[3-oxo-3-[2,4,6-triiodo-N-methyl-3,5-bis(1,3,4-trihydroxybutan-2-ylcarbamoyl)anilino]propanoyl]amino]-1-N,3-N-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: Iotrolan
• PubChem CID: 3738
• Molecular Formula: C₃₇H₄₈I₆N₆O₁₈
• Molecular Weight: 1626.24 g/mol
• Exact Mass: 1625.73
• IUPAC Name: 2,4,6-triiodo-5-[methyl-[3-oxo-3-[2,4,6-triiodo-N-methyl-3,5-bis(1,3,4-trihydroxybutan-2-ylcarbamoyl)anilino]propanoyl]amino]-1-N,3-N-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboxamide
• SMILES: CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I
• InChI: InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)
• InChIKey: XUHXFSYUBXNTHU-UHFFFAOYSA-N
• XLogP: -3.89
• TPSA: 399.78 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.24
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Iotrolan?

The IUPAC name of Iotrolan (CID 3738) is 2,4,6-triiodo-5-[methyl-[3-oxo-3-[2,4,6-triiodo-N-methyl-3,5-bis(1,3,4-trihydroxybutan-2-ylcarbamoyl)anilino]propanoyl]amino]-1-N,3-N-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboxamide.

What is the SMILES notation for Iotrolan?

The canonical SMILES for Iotrolan is CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I.

What is the InChIKey of Iotrolan?

The InChIKey is XUHXFSYUBXNTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67).

What are the key properties of Iotrolan?

Iotrolan has a molecular weight of 1626.24 g/mol, XLogP of -3.89, 24 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Iotrolan is sourced from PubChem (CID 3738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3738 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1470 — approved-drug record (CC BY-SA 4.0)

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