Iodixanol

C₃₅H₄₄I₆N₆O₁₅ — CID 3724

About Iodixanol

Iodixanol (PubChem CID 3724) has the molecular formula C₃₅H₄₄I₆N₆O₁₅ and a molecular weight of 1550.19 g/mol. Its IUPAC name is 5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: Iodixanol
• PubChem CID: 3724
• Molecular Formula: C₃₅H₄₄I₆N₆O₁₅
• Molecular Weight: 1550.19 g/mol
• Exact Mass: 1549.71
• IUPAC Name: 5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)
• InChIKey: NBQNWMBBSKPBAY-UHFFFAOYSA-N
• XLogP: -1.59
• TPSA: 339.09 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.19
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Iodixanol?

The IUPAC name of Iodixanol (CID 3724) is 5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for Iodixanol?

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

What is the InChIKey of Iodixanol?

The InChIKey is NBQNWMBBSKPBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62).

What are the key properties of Iodixanol?

Iodixanol has a molecular weight of 1550.19 g/mol, XLogP of -1.59, 22 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Iodixanol is sourced from PubChem (CID 3724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3724 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3302 — approved-drug record (CC BY-SA 4.0)

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