5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C41H56I6N6O16 — CID 56980198

About 5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide

5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 56980198) has the molecular formula C41H56I6N6O16 and a molecular weight of 1650.35 g/mol. Its IUPAC name is 5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 56980198
• Molecular Formula: C41H56I6N6O16
• Molecular Weight: 1650.35 g/mol
• Exact Mass: 1649.80
• IUPAC Name: 5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: O=C(NC(CO)CO)c1c(I)c(C(=O)NC(CO)CO)c(I)c(N(CCCCCCCCCN(C(=O)CO)c2c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c2I)C(=O)CO)c1I
• InChI: InChI=1S/C41H56I6N6O16/c42-30-26(38(66)48-20(10-54)11-55)32(44)36(33(45)27(30)39(67)49-21(12-56)13-57)52(24(64)18-62)8-6-4-2-1-3-5-7-9-53(25(65)19-63)37-34(46)28(40(68)50-22(14-58)15-59)31(43)29(35(37)47)41(69)51-23(16-60)17-61/h20-23,54-63H,1-19H2,(H,48,66)(H,49,67)(H,50,68)(H,51,69)
• InChIKey: WKCPJHHCQZSNQG-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 359.32 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1650.35
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 56980198) is 5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide is O=C(NC(CO)CO)c1c(I)c(C(=O)NC(CO)CO)c(I)c(N(CCCCCCCCCN(C(=O)CO)c2c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c2I)C(=O)CO)c1I.

What is the InChIKey of 5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is WKCPJHHCQZSNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56I6N6O16/c42-30-26(38(66)48-20(10-54)11-55)32(44)36(33(45)27(30)39(67)49-21(12-56)13-57)52(24(64)18-62)8-6-4-2-1-3-5-7-9-53(25(65)19-63)37-34(46)28(40(68)50-22(14-58)15-59)31(43)29(35(37)47)41(69)51-23(16-60)17-61/h20-23,54-63H,1-19H2,(H,48,66)(H,49,67)(H,50,68)(H,51,69).

What are the key properties of 5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1650.35 g/mol, XLogP of -0.27, 30 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 56980198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).