3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate

C55H60I12N6O16 — CID 87617334

About 3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate

3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate (PubChem CID 87617334) has the molecular formula C55H60I12N6O16 and a molecular weight of 2583.96 g/mol. Its IUPAC name is 3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate.

Molecular Properties

• Compound Name: 3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate
• PubChem CID: 87617334
• Molecular Formula: C55H60I12N6O16
• Molecular Weight: 2583.96 g/mol
• Exact Mass: 2583.26
• IUPAC Name: 3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate
• SMILES: CC(=O)NCc1c(I)c(NC(=O)CCCCCCCC(=O)Nc2c(I)c(CNC(C)=O)c(I)c(C(=O)O)c2I)c(I)c(C(=O)O)c1I.Nc1c(I)cc(I)c(C(=O)OCCCOCCOCCOCCOCCCOC(=O)c2c(I)cc(I)c(N)c2I)c1I
• InChI: InChI=1S/C29H30I6N4O8.C26H30I6N2O8/c1-12(40)36-10-14-20(30)18(28(44)45)24(34)26(22(14)32)38-16(42)8-6-4-3-5-7-9-17(43)39-27-23(33)15(11-37-13(2)41)21(31)19(25(27)35)29(46)47;27-15-13-17(29)23(33)21(31)19(15)25(35)41-5-1-3-37-7-9-39-11-12-40-10-8-38-4-2-6-42-26(36)20-16(28)14-18(30)24(34)22(20)32/h3-11H2,1-2H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47);13-14H,1-12,33-34H2
• InChIKey: YNPFWJMMHXTLSK-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 332.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2583.96
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate?

The IUPAC name of 3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate (CID 87617334) is 3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate.

What is the SMILES notation for 3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate?

The canonical SMILES for 3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate is CC(=O)NCc1c(I)c(NC(=O)CCCCCCCC(=O)Nc2c(I)c(CNC(C)=O)c(I)c(C(=O)O)c2I)c(I)c(C(=O)O)c1I.Nc1c(I)cc(I)c(C(=O)OCCCOCCOCCOCCOCCCOC(=O)c2c(I)cc(I)c(N)c2I)c1I.

What is the InChIKey of 3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate?

The InChIKey is YNPFWJMMHXTLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30I6N4O8.C26H30I6N2O8/c1-12(40)36-10-14-20(30)18(28(44)45)24(34)26(22(14)32)38-16(42)8-6-4-3-5-7-9-17(43)39-27-23(33)15(11-37-13(2)41)21(31)19(25(27)35)29(46)47;27-15-13-17(29)23(33)21(31)19(15)25(35)41-5-1-3-37-7-9-39-11-12-40-10-8-38-4-2-6-42-26(36)20-16(28)14-18(30)24(34)22(20)32/h3-11H2,1-2H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47);13-14H,1-12,33-34H2.

What are the key properties of 3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate?

3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate has a molecular weight of 2583.96 g/mol, XLogP of 13.63, 35 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate is sourced from PubChem (CID 87617334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).