acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C33H44I6N6O15 — CID 88608426

About acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 88608426) has the molecular formula C33H44I6N6O15 and a molecular weight of 1526.17 g/mol. Its IUPAC name is acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 88608426
• Molecular Formula: C33H44I6N6O15
• Molecular Weight: 1526.17 g/mol
• Exact Mass: 1525.71
• IUPAC Name: acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: CC=O.O=C(NCCO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(O)CC(CO)(CO)CN(O)c2c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c2I)c1I
• InChI: InChI=1S/C31H40I6N6O14.C2H4O/c32-19-15(27(52)38-1-3-44)21(34)25(23(36)17(19)29(54)40-5-13(50)7-46)42(56)9-31(11-48,12-49)10-43(57)26-22(35)16(28(53)39-2-4-45)20(33)18(24(26)37)30(55)41-6-14(51)8-47;1-2-3/h13-14,44-51,56-57H,1-12H2,(H,38,52)(H,39,53)(H,40,54)(H,41,55);2H,1H3
• InChIKey: UCBGKQAJLQSNEB-UHFFFAOYSA-N
• XLogP: -0.81
• TPSA: 342.25 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1526.17
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 88608426) is acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is CC=O.O=C(NCCO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(O)CC(CO)(CO)CN(O)c2c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c2I)c1I.

What is the InChIKey of acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is UCBGKQAJLQSNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40I6N6O14.C2H4O/c32-19-15(27(52)38-1-3-44)21(34)25(23(36)17(19)29(54)40-5-13(50)7-46)42(56)9-31(11-48,12-49)10-43(57)26-22(35)16(28(53)39-2-4-45)20(33)18(24(26)37)30(55)41-6-14(51)8-47;1-2-3/h13-14,44-51,56-57H,1-12H2,(H,38,52)(H,39,53)(H,40,54)(H,41,55);2H,1H3.

What are the key properties of acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1526.17 g/mol, XLogP of -0.81, 22 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;3-N-(2,3-dihydroxypropyl)-5-[[2-[[3-(2,3-dihydroxypropylcarbamoyl)-N-hydroxy-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]methyl]-3-hydroxy-2-(hydroxymethyl)propyl]-hydroxyamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 88608426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).