N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide

C37H51N2O4+ — CID 19015486

About N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide

N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide (PubChem CID 19015486) has the molecular formula C37H51N2O4+ and a molecular weight of 587.83 g/mol. Its IUPAC name is N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide.

Molecular Properties

• Compound Name: N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide
• PubChem CID: 19015486
• Molecular Formula: C37H51N2O4+
• Molecular Weight: 587.83 g/mol
• Exact Mass: 587.38
• IUPAC Name: N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide
• SMILES: CCCCCCCCCCCCCCOc1cccc(C(=O)N(Cc2cccc[n+]2C)C(=O)c2ccccc2OC)c1C
• InChI: InChI=1S/C37H51N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-20-28-43-34-26-21-24-32(30(34)2)36(40)39(29-31-22-18-19-27-38(31)3)37(41)33-23-16-17-25-35(33)42-4/h16-19,21-27H,5-15,20,28-29H2,1-4H3/q+1
• InChIKey: USTJNZMYCTXVAY-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 59.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.83
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide?

The IUPAC name of N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide (CID 19015486) is N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide.

What is the SMILES notation for N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide?

The canonical SMILES for N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1cccc(C(=O)N(Cc2cccc[n+]2C)C(=O)c2ccccc2OC)c1C.

What is the InChIKey of N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide?

The InChIKey is USTJNZMYCTXVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-20-28-43-34-26-21-24-32(30(34)2)36(40)39(29-31-22-18-19-27-38(31)3)37(41)33-23-16-17-25-35(33)42-4/h16-19,21-27H,5-15,20,28-29H2,1-4H3/q+1.

What are the key properties of N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide?

N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide has a molecular weight of 587.83 g/mol, XLogP of 8.39, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide is sourced from PubChem (CID 19015486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).