ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate

C31H43N2O6+ — CID 170269780

About ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate

ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate (PubChem CID 170269780) has the molecular formula C31H43N2O6+ and a molecular weight of 539.69 g/mol. Its IUPAC name is ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate
• PubChem CID: 170269780
• Molecular Formula: C31H43N2O6+
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.31
• IUPAC Name: ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate
• SMILES: CCCC(C(=O)Nc1c(C)cc(OC)cc1C(=O)OCC)[N+]1(CC(=O)OCc2ccccc2)CCCCCC1
• InChI: InChI=1S/C31H42N2O6/c1-5-14-27(30(35)32-29-23(3)19-25(37-4)20-26(29)31(36)38-6-2)33(17-12-7-8-13-18-33)21-28(34)39-22-24-15-10-9-11-16-24/h9-11,15-16,19-20,27H,5-8,12-14,17-18,21-22H2,1-4H3/p+1
• InChIKey: BAHKMQFLTVVKRQ-UHFFFAOYSA-O
• XLogP: 5.42
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate?

The IUPAC name of ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate (CID 170269780) is ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate.

What is the SMILES notation for ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate?

The canonical SMILES for ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate is CCCC(C(=O)Nc1c(C)cc(OC)cc1C(=O)OCC)[N+]1(CC(=O)OCc2ccccc2)CCCCCC1.

What is the InChIKey of ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate?

The InChIKey is BAHKMQFLTVVKRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H42N2O6/c1-5-14-27(30(35)32-29-23(3)19-25(37-4)20-26(29)31(36)38-6-2)33(17-12-7-8-13-18-33)21-28(34)39-22-24-15-10-9-11-16-24/h9-11,15-16,19-20,27H,5-8,12-14,17-18,21-22H2,1-4H3/p+1.

What are the key properties of ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate?

ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate has a molecular weight of 539.69 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate is sourced from PubChem (CID 170269780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).