2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide

C40H59N2O2+ — CID 19925249

About 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide

2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide (PubChem CID 19925249) has the molecular formula C40H59N2O2+ and a molecular weight of 599.92 g/mol. Its IUPAC name is 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide
• PubChem CID: 19925249
• Molecular Formula: C40H59N2O2+
• Molecular Weight: 599.92 g/mol
• Exact Mass: 599.46
• IUPAC Name: 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1c(CC(=O)Nc2ccccc2C[n+]2cc(C)cc(C)c2)cccc1C(C)(C)C
• InChI: InChI=1S/C40H58N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-20-26-44-39-34(23-21-24-36(39)40(4,5)6)28-38(43)41-37-25-19-18-22-35(37)31-42-29-32(2)27-33(3)30-42/h18-19,21-25,27,29-30H,7-17,20,26,28,31H2,1-6H3/p+1
• InChIKey: KBNPAOQFSCQYHH-UHFFFAOYSA-O
• XLogP: 10.20
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.92
LogP ≤ 5	10.20
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide (CID 19925249) is 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide.

What is the SMILES notation for 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide?

The canonical SMILES for 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1c(CC(=O)Nc2ccccc2C[n+]2cc(C)cc(C)c2)cccc1C(C)(C)C.

What is the InChIKey of 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide?

The InChIKey is KBNPAOQFSCQYHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H58N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-20-26-44-39-34(23-21-24-36(39)40(4,5)6)28-38(43)41-37-25-19-18-22-35(37)31-42-29-32(2)27-33(3)30-42/h18-19,21-25,27,29-30H,7-17,20,26,28,31H2,1-6H3/p+1.

What are the key properties of 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide?

2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide has a molecular weight of 599.92 g/mol, XLogP of 10.20, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19925249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).