bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid

C33H44I6N6O18 — CID 88511721

About bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid

bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid (PubChem CID 88511721) has the molecular formula C33H44I6N6O18 and a molecular weight of 1574.16 g/mol. Its IUPAC name is bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid.

Molecular Properties

• Compound Name: bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid
• PubChem CID: 88511721
• Molecular Formula: C33H44I6N6O18
• Molecular Weight: 1574.16 g/mol
• Exact Mass: 1573.70
• IUPAC Name: bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid
• SMILES: CN(C(=O)c1c(I)c(N)c(I)c(C(=O)NCC(O)CO)c1I)C(O)C(O)CO.CN(C(=O)c1c(I)c(N)c(I)c(C(=O)NCC(O)CO)c1I)C(O)C(O)CO.O=C(O)CC(=O)O
• InChI: InChI=1S/2C15H20I3N3O7.C3H4O4/c2*1-21(14(27)6(25)4-23)15(28)8-9(16)7(10(17)12(19)11(8)18)13(26)20-2-5(24)3-22;4-2(5)1-3(6)7/h2*5-6,14,22-25,27H,2-4,19H2,1H3,(H,20,26);1H2,(H,4,5)(H,6,7)
• InChIKey: HUOPYDIWQVZMQN-UHFFFAOYSA-N
• XLogP: -2.64
• TPSA: 427.76 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1574.16
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid?

The IUPAC name of bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid (CID 88511721) is bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid.

What is the SMILES notation for bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid?

The canonical SMILES for bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid is CN(C(=O)c1c(I)c(N)c(I)c(C(=O)NCC(O)CO)c1I)C(O)C(O)CO.CN(C(=O)c1c(I)c(N)c(I)c(C(=O)NCC(O)CO)c1I)C(O)C(O)CO.O=C(O)CC(=O)O.

What is the InChIKey of bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid?

The InChIKey is HUOPYDIWQVZMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H20I3N3O7.C3H4O4/c2*1-21(14(27)6(25)4-23)15(28)8-9(16)7(10(17)12(19)11(8)18)13(26)20-2-5(24)3-22;4-2(5)1-3(6)7/h2*5-6,14,22-25,27H,2-4,19H2,1H3,(H,20,26);1H2,(H,4,5)(H,6,7).

What are the key properties of bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid?

bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid has a molecular weight of 1574.16 g/mol, XLogP of -2.64, 18 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid is sourced from PubChem (CID 88511721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).