[2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate

C23H26I4N2O10 — CID 88614070

About [2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate

[2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate (PubChem CID 88614070) has the molecular formula C23H26I4N2O10 and a molecular weight of 998.08 g/mol. Its IUPAC name is [2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate
• PubChem CID: 88614070
• Molecular Formula: C23H26I4N2O10
• Molecular Weight: 998.08 g/mol
• Exact Mass: 997.78
• IUPAC Name: [2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate
• SMILES: CC(=O)OCC(OC(C)=O)C(=O)Nc1c(I)c(C(=O)I)c(I)c(C(=O)N(CCO)CC2COC(C)(C)O2)c1I
• InChI: InChI=1S/C23H26I4N2O10/c1-10(31)36-9-13(38-11(2)32)21(34)28-19-17(25)14(20(27)33)16(24)15(18(19)26)22(35)29(5-6-30)7-12-8-37-23(3,4)39-12/h12-13,30H,5-9H2,1-4H3,(H,28,34)
• InChIKey: LFYXZHGSXPJKCP-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 157.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	998.08
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate?

The IUPAC name of [2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate (CID 88614070) is [2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate.

What is the SMILES notation for [2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate?

The canonical SMILES for [2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate is CC(=O)OCC(OC(C)=O)C(=O)Nc1c(I)c(C(=O)I)c(I)c(C(=O)N(CCO)CC2COC(C)(C)O2)c1I.

What is the InChIKey of [2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate?

The InChIKey is LFYXZHGSXPJKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26I4N2O10/c1-10(31)36-9-13(38-11(2)32)21(34)28-19-17(25)14(20(27)33)16(24)15(18(19)26)22(35)29(5-6-30)7-12-8-37-23(3,4)39-12/h12-13,30H,5-9H2,1-4H3,(H,28,34).

What are the key properties of [2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate?

[2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate has a molecular weight of 998.08 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-3-[3-carboniodidoyl-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-(2-hydroxyethyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl] acetate is sourced from PubChem (CID 88614070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).