2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium

C49H67N4O4+ — CID 58002105

About 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium

2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium (PubChem CID 58002105) has the molecular formula C49H67N4O4+ and a molecular weight of 776.10 g/mol. Its IUPAC name is 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium
• PubChem CID: 58002105
• Molecular Formula: C49H67N4O4+
• Molecular Weight: 776.10 g/mol
• Exact Mass: 775.52
• IUPAC Name: 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium
• SMILES: COc1ccccc1CCCCCCCC[N+](C)(C)CCN(CCN1CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1)c1ccc(CCCC(=O)O)cc1
• InChI: InChI=1S/C49H66N4O4/c1-53(2,37-17-7-5-4-6-10-20-41-21-15-16-26-46(41)57-3)38-36-52(45-30-28-40(29-31-45)19-18-27-47(54)55)35-34-51-33-32-44(39-51)49(48(50)56,42-22-11-8-12-23-42)43-24-13-9-14-25-43/h8-9,11-16,21-26,28-31,44H,4-7,10,17-20,27,32-39H2,1-3H3,(H2-,50,54,55,56)/p+1
• InChIKey: DPVKXCWOTHBHMU-UHFFFAOYSA-O
• XLogP: 8.36
• TPSA: 96.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.10
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium?

The IUPAC name of 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium (CID 58002105) is 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium.

What is the SMILES notation for 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium?

The canonical SMILES for 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium is COc1ccccc1CCCCCCCC[N+](C)(C)CCN(CCN1CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1)c1ccc(CCCC(=O)O)cc1.

What is the InChIKey of 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium?

The InChIKey is DPVKXCWOTHBHMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H66N4O4/c1-53(2,37-17-7-5-4-6-10-20-41-21-15-16-26-46(41)57-3)38-36-52(45-30-28-40(29-31-45)19-18-27-47(54)55)35-34-51-33-32-44(39-51)49(48(50)56,42-22-11-8-12-23-42)43-24-13-9-14-25-43/h8-9,11-16,21-26,28-31,44H,4-7,10,17-20,27,32-39H2,1-3H3,(H2-,50,54,55,56)/p+1.

What are the key properties of 2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium?

2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium has a molecular weight of 776.10 g/mol, XLogP of 8.36, 25 rotatable bonds, 2 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]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium is sourced from PubChem (CID 58002105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).