N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide

C34H55N2O2+ — CID 19015923

About N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide

N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide (PubChem CID 19015923) has the molecular formula C34H55N2O2+ and a molecular weight of 523.83 g/mol. Its IUPAC name is N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide
• PubChem CID: 19015923
• Molecular Formula: C34H55N2O2+
• Molecular Weight: 523.83 g/mol
• Exact Mass: 523.43
• IUPAC Name: N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1c(N(Cc2cccc[n+]2CC)C(C)=O)cccc1C(C)(C)C
• InChI: InChI=1S/C34H55N2O2/c1-7-9-10-11-12-13-14-15-16-17-18-21-27-38-33-31(34(4,5)6)24-22-25-32(33)36(29(3)37)28-30-23-19-20-26-35(30)8-2/h19-20,22-26H,7-18,21,27-28H2,1-6H3/q+1
• InChIKey: VDMWSUQNZMIGNH-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 33.42 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.83
LogP ≤ 5	8.92
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-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide?

The IUPAC name of N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide (CID 19015923) is N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide.

What is the SMILES notation for N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide?

The canonical SMILES for N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide is CCCCCCCCCCCCCCOc1c(N(Cc2cccc[n+]2CC)C(C)=O)cccc1C(C)(C)C.

What is the InChIKey of N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide?

The InChIKey is VDMWSUQNZMIGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N2O2/c1-7-9-10-11-12-13-14-15-16-17-18-21-27-38-33-31(34(4,5)6)24-22-25-32(33)36(29(3)37)28-30-23-19-20-26-35(30)8-2/h19-20,22-26H,7-18,21,27-28H2,1-6H3/q+1.

What are the key properties of N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide?

N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide has a molecular weight of 523.83 g/mol, XLogP of 8.92, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide is sourced from PubChem (CID 19015923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).