5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C30H34I6N6O15 — CID 25221047

About 5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 25221047) has the molecular formula C30H34I6N6O15 and a molecular weight of 1480.05 g/mol. Its IUPAC name is 5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 25221047
• Molecular Formula: C30H34I6N6O15
• Molecular Weight: 1480.05 g/mol
• Exact Mass: 1479.64
• IUPAC Name: 5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: CC(=O)N(CC(O)CN(C=O)c1c(I)c(C(=O)NC(O)CO)c(I)c(C(=O)NC(O)CO)c1I)c1c(I)c(C(=O)NC(O)CO)c(I)c(C(=O)NC(O)CO)c1I
• InChI: InChI=1S/C30H34I6N6O15/c1-9(48)42(26-23(35)17(29(56)39-13(52)6-45)20(32)18(24(26)36)30(57)40-14(53)7-46)3-10(49)2-41(8-47)25-21(33)15(27(54)37-11(50)4-43)19(31)16(22(25)34)28(55)38-12(51)5-44/h8,10-14,43-46,49-53H,2-7H2,1H3,(H,37,54)(H,38,55)(H,39,56)(H,40,57)
• InChIKey: CYZMPSIPDNWNPC-UHFFFAOYSA-N
• XLogP: -2.15
• TPSA: 339.09 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.05
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

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 5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 25221047) is 5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

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

What is the InChIKey of 5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is CYZMPSIPDNWNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34I6N6O15/c1-9(48)42(26-23(35)17(29(56)39-13(52)6-45)20(32)18(24(26)36)30(57)40-14(53)7-46)3-10(49)2-41(8-47)25-21(33)15(27(54)37-11(50)4-43)19(31)16(22(25)34)28(55)38-12(51)5-44/h8,10-14,43-46,49-53H,2-7H2,1H3,(H,37,54)(H,38,55)(H,39,56)(H,40,57).

What are the key properties of 5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1480.05 g/mol, XLogP of -2.15, 19 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[N-acetyl-3,5-bis(1,2-dihydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-1-N,3-N-bis(1,2-dihydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 25221047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).