3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C31H36I6N6O14 — CID 25222505

About 3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 25222505) has the molecular formula C31H36I6N6O14 and a molecular weight of 1478.08 g/mol. Its IUPAC name is 3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 25222505
• Molecular Formula: C31H36I6N6O14
• Molecular Weight: 1478.08 g/mol
• Exact Mass: 1477.66
• IUPAC Name: 3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: O=CN(CC(O)CC(O)CN(C=O)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC(O)CO)c1I)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC(O)CO)c1I
• InChI: InChI=1S/C31H36I6N6O14/c32-20-16(28(54)38-1-3-44)22(34)26(24(36)18(20)30(56)40-14(52)8-46)42(10-48)6-12(50)5-13(51)7-43(11-49)27-23(35)17(29(55)39-2-4-45)21(33)19(25(27)37)31(57)41-15(53)9-47/h10-15,44-47,50-53H,1-9H2,(H,38,54)(H,39,55)(H,40,56)(H,41,57)
• InChIKey: QBGSDBWHTJJQCM-UHFFFAOYSA-N
• XLogP: -1.42
• TPSA: 318.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.08
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 25222505) is 3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is O=CN(CC(O)CC(O)CN(C=O)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC(O)CO)c1I)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC(O)CO)c1I.

What is the InChIKey of 3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is QBGSDBWHTJJQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36I6N6O14/c32-20-16(28(54)38-1-3-44)22(34)26(24(36)18(20)30(56)40-14(52)8-46)42(10-48)6-12(50)5-13(51)7-43(11-49)27-23(35)17(29(55)39-2-4-45)21(33)19(25(27)37)31(57)41-15(53)9-47/h10-15,44-47,50-53H,1-9H2,(H,38,54)(H,39,55)(H,40,56)(H,41,57).

What are the key properties of 3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1478.08 g/mol, XLogP of -1.42, 22 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 25222505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).