N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide

C33H57N2O2+ — CID 162679174

About N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide

N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide (PubChem CID 162679174) has the molecular formula C33H57N2O2+ and a molecular weight of 513.83 g/mol. Its IUPAC name is N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide
• PubChem CID: 162679174
• Molecular Formula: C33H57N2O2+
• Molecular Weight: 513.83 g/mol
• Exact Mass: 513.44
• IUPAC Name: N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCOc1ccccc1CC(=O)NCC[N+]1(C)CCCC1
• InChI: InChI=1S/C33H56N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-37-32-24-19-18-23-31(32)30-33(36)34-25-28-35(2)26-20-21-27-35/h10-11,18-19,23-24H,3-9,12-17,20-22,25-30H2,1-2H3/p+1/b11-10-
• InChIKey: JURYWSHEASBHSL-KHPPLWFESA-O
• XLogP: 8.00
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.83
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide?

The IUPAC name of N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide (CID 162679174) is N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide.

What is the SMILES notation for N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide?

The canonical SMILES for N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide is CCCCCCCC/C=C\CCCCCCCCOc1ccccc1CC(=O)NCC[N+]1(C)CCCC1.

What is the InChIKey of N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide?

The InChIKey is JURYWSHEASBHSL-KHPPLWFESA-O. The full InChI is InChI=1S/C33H56N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-37-32-24-19-18-23-31(32)30-33(36)34-25-28-35(2)26-20-21-27-35/h10-11,18-19,23-24H,3-9,12-17,20-22,25-30H2,1-2H3/p+1/b11-10-.

What are the key properties of N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide?

N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide has a molecular weight of 513.83 g/mol, XLogP of 8.00, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide is sourced from PubChem (CID 162679174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).