2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium

C44H59N4O3+ — CID 20625071

About 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium

2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium (PubChem CID 20625071) has the molecular formula C44H59N4O3+ and a molecular weight of 691.98 g/mol. Its IUPAC name is 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium
• PubChem CID: 20625071
• Molecular Formula: C44H59N4O3+
• Molecular Weight: 691.98 g/mol
• Exact Mass: 691.46
• IUPAC Name: 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium
• SMILES: COc1ccccc1COCCCCCC[N+](C)(C)CCN(CCN1CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1)c1ccccc1
• InChI: InChI=1S/C44H58N4O3/c1-48(2,32-17-4-5-18-34-51-36-37-19-15-16-26-42(37)50-3)33-31-47(41-24-13-8-14-25-41)30-29-46-28-27-40(35-46)44(43(45)49,38-20-9-6-10-21-38)39-22-11-7-12-23-39/h6-16,19-26,40H,4-5,17-18,27-36H2,1-3H3,(H-,45,49)/p+1
• InChIKey: NXLHYWUKTIYNFC-UHFFFAOYSA-O
• XLogP: 7.15
• TPSA: 68.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.98
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium?

The IUPAC name of 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium (CID 20625071) is 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium.

What is the SMILES notation for 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium?

The canonical SMILES for 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium is COc1ccccc1COCCCCCC[N+](C)(C)CCN(CCN1CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1)c1ccccc1.

What is the InChIKey of 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium?

The InChIKey is NXLHYWUKTIYNFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H58N4O3/c1-48(2,32-17-4-5-18-34-51-36-37-19-15-16-26-42(37)50-3)33-31-47(41-24-13-8-14-25-41)30-29-46-28-27-40(35-46)44(43(45)49,38-20-9-6-10-21-38)39-22-11-7-12-23-39/h6-16,19-26,40H,4-5,17-18,27-36H2,1-3H3,(H-,45,49)/p+1.

What are the key properties of 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium?

2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium has a molecular weight of 691.98 g/mol, XLogP of 7.15, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]anilino]ethyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium is sourced from PubChem (CID 20625071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).