N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide

C36H50ClN2O2+ — CID 19014762

About N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide

N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide (PubChem CID 19014762) has the molecular formula C36H50ClN2O2+ and a molecular weight of 578.26 g/mol. Its IUPAC name is N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
• PubChem CID: 19014762
• Molecular Formula: C36H50ClN2O2+
• Molecular Weight: 578.26 g/mol
• Exact Mass: 577.36
• IUPAC Name: N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(Cc2ccc[n+](CC)c2)C(=O)c2ccccc2)cc1Cl
• InChI: InChI=1S/C36H50ClN2O2/c1-3-5-6-7-8-9-10-11-12-13-14-18-26-41-35-24-23-31(27-34(35)37)29-39(36(40)33-21-16-15-17-22-33)30-32-20-19-25-38(4-2)28-32/h15-17,19-25,27-28H,3-14,18,26,29-30H2,1-2H3/q+1
• InChIKey: PZUGKWPRUNRLAH-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 33.42 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.26
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide?

The IUPAC name of N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide (CID 19014762) is N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide.

What is the SMILES notation for N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide?

The canonical SMILES for N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide is CCCCCCCCCCCCCCOc1ccc(CN(Cc2ccc[n+](CC)c2)C(=O)c2ccccc2)cc1Cl.

What is the InChIKey of N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide?

The InChIKey is PZUGKWPRUNRLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50ClN2O2/c1-3-5-6-7-8-9-10-11-12-13-14-18-26-41-35-24-23-31(27-34(35)37)29-39(36(40)33-21-16-15-17-22-33)30-32-20-19-25-38(4-2)28-32/h15-17,19-25,27-28H,3-14,18,26,29-30H2,1-2H3/q+1.

What are the key properties of N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide?

N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide has a molecular weight of 578.26 g/mol, XLogP of 9.57, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide is sourced from PubChem (CID 19014762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).