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

C40H59IN2O2 — CID 19015469

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

N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide (PubChem CID 19015469) has the molecular formula C40H59IN2O2 and a molecular weight of 726.83 g/mol. Its IUPAC name is N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide.

Molecular Properties

• Compound Name: N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
• PubChem CID: 19015469
• Molecular Formula: C40H59IN2O2
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.36
• IUPAC Name: N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2ccc[n+](CCC)c2)c2ccccc2)cc1C(C)(C)C.[I-]
• InChI: InChI=1S/C40H59N2O2.HI/c1-6-8-9-10-11-12-13-14-15-16-17-21-30-44-38-27-26-34(31-37(38)40(3,4)5)32-42(36-24-19-18-20-25-36)39(43)35-23-22-29-41(33-35)28-7-2;/h18-20,22-27,29,31,33H,6-17,21,28,30,32H2,1-5H3;1H/q+1;/p-1
• InChIKey: OZYYUOGWJXOJOY-UHFFFAOYSA-M
• XLogP: 7.61
• TPSA: 33.42 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	7.61
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': 'iodine', '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-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide?

The IUPAC name of N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide (CID 19015469) is N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide.

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

The canonical SMILES for N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide is CCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2ccc[n+](CCC)c2)c2ccccc2)cc1C(C)(C)C.[I-].

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

The InChIKey is OZYYUOGWJXOJOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H59N2O2.HI/c1-6-8-9-10-11-12-13-14-15-16-17-21-30-44-38-27-26-34(31-37(38)40(3,4)5)32-42(36-24-19-18-20-25-36)39(43)35-23-22-29-41(33-35)28-7-2;/h18-20,22-27,29,31,33H,6-17,21,28,30,32H2,1-5H3;1H/q+1;/p-1.

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

N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide has a molecular weight of 726.83 g/mol, XLogP of 7.61, 20 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-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide is sourced from PubChem (CID 19015469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).