N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide

C35H55N2O4+ — CID 19016461

About N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide

N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide (PubChem CID 19016461) has the molecular formula C35H55N2O4+ and a molecular weight of 567.84 g/mol. Its IUPAC name is N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide
• PubChem CID: 19016461
• Molecular Formula: C35H55N2O4+
• Molecular Weight: 567.84 g/mol
• Exact Mass: 567.42
• IUPAC Name: N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CCC)C(C)=O)cc1OC
• InChI: InChI=1S/C35H55N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-27-41-33-24-23-31(28-34(33)40-4)35(39)37(30(3)38)29-32-22-19-20-26-36(32)25-6-2/h19-20,22-24,26,28H,5-18,21,25,27,29H2,1-4H3/q+1
• InChIKey: QIKNOEHSIJZICZ-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 59.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.84
LogP ≤ 5	8.44
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide?

The IUPAC name of N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide (CID 19016461) is N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide.

What is the SMILES notation for N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide?

The canonical SMILES for N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide is CCCCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CCC)C(C)=O)cc1OC.

What is the InChIKey of N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide?

The InChIKey is QIKNOEHSIJZICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-27-41-33-24-23-31(28-34(33)40-4)35(39)37(30(3)38)29-32-22-19-20-26-36(32)25-6-2/h19-20,22-24,26,28H,5-18,21,25,27,29H2,1-4H3/q+1.

What are the key properties of N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide?

N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide has a molecular weight of 567.84 g/mol, XLogP of 8.44, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide is sourced from PubChem (CID 19016461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).