N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide

C38H55N2O2+ — CID 19014895

About N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide

N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide (PubChem CID 19014895) has the molecular formula C38H55N2O2+ and a molecular weight of 571.87 g/mol. Its IUPAC name is N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide
• PubChem CID: 19014895
• Molecular Formula: C38H55N2O2+
• Molecular Weight: 571.87 g/mol
• Exact Mass: 571.43
• IUPAC Name: N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide
• SMILES: CCCCCCCCCCCCOc1ccc(CN(C(=O)c2ccc[n+](CCC)c2)c2ccccc2)cc1C(C)(C)C
• InChI: InChI=1S/C38H55N2O2/c1-6-8-9-10-11-12-13-14-15-19-28-42-36-25-24-32(29-35(36)38(3,4)5)30-40(34-22-17-16-18-23-34)37(41)33-21-20-27-39(31-33)26-7-2/h16-18,20-25,27,29,31H,6-15,19,26,28,30H2,1-5H3/q+1
• InChIKey: HDOXGZAXJIBGOI-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 33.42 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.87
LogP ≤ 5	9.83
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-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide?

The IUPAC name of N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide (CID 19014895) is N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide.

What is the SMILES notation for N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide?

The canonical SMILES for N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide is CCCCCCCCCCCCOc1ccc(CN(C(=O)c2ccc[n+](CCC)c2)c2ccccc2)cc1C(C)(C)C.

What is the InChIKey of N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide?

The InChIKey is HDOXGZAXJIBGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N2O2/c1-6-8-9-10-11-12-13-14-15-19-28-42-36-25-24-32(29-35(36)38(3,4)5)30-40(34-22-17-16-18-23-34)37(41)33-21-20-27-39(31-33)26-7-2/h16-18,20-25,27,29,31H,6-15,19,26,28,30H2,1-5H3/q+1.

What are the key properties of N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide?

N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide has a molecular weight of 571.87 g/mol, XLogP of 9.83, 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-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 19014895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).