[1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide

C33H41Cl2IN2O4 — CID 10233973

About [1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide

[1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide (PubChem CID 10233973) has the molecular formula C33H41Cl2IN2O4 and a molecular weight of 727.51 g/mol. Its IUPAC name is [1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide.

Molecular Properties

• Compound Name: [1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
• PubChem CID: 10233973
• Molecular Formula: C33H41Cl2IN2O4
• Molecular Weight: 727.51 g/mol
• Exact Mass: 726.15
• IUPAC Name: [1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
• SMILES: C[N+](C)(C)C(Cc1ccccc1)C(=O)NCCCCCCCCOc1ccc(OC(=O)c2cccc(Cl)c2Cl)cc1.[I-]
• InChI: InChI=1S/C33H40Cl2N2O4.HI/c1-37(2,3)30(24-25-14-9-8-10-15-25)32(38)36-22-11-6-4-5-7-12-23-40-26-18-20-27(21-19-26)41-33(39)28-16-13-17-29(34)31(28)35;/h8-10,13-21,30H,4-7,11-12,22-24H2,1-3H3;1H
• InChIKey: AAXCZTUFVCPKMN-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.51
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide?

The IUPAC name of [1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide (CID 10233973) is [1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide.

What is the SMILES notation for [1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide?

The canonical SMILES for [1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide is C[N+](C)(C)C(Cc1ccccc1)C(=O)NCCCCCCCCOc1ccc(OC(=O)c2cccc(Cl)c2Cl)cc1.[I-].

What is the InChIKey of [1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide?

The InChIKey is AAXCZTUFVCPKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N2O4.HI/c1-37(2,3)30(24-25-14-9-8-10-15-25)32(38)36-22-11-6-4-5-7-12-23-40-26-18-20-27(21-19-26)41-33(39)28-16-13-17-29(34)31(28)35;/h8-10,13-21,30H,4-7,11-12,22-24H2,1-3H3;1H.

What are the key properties of [1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide?

[1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide has a molecular weight of 727.51 g/mol, XLogP of 4.37, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide is sourced from PubChem (CID 10233973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).