N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide

C35H49IN2O3 — CID 19015043

About N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide

N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide (PubChem CID 19015043) has the molecular formula C35H49IN2O3 and a molecular weight of 672.69 g/mol. Its IUPAC name is N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide.

Molecular Properties

• Compound Name: N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide
• PubChem CID: 19015043
• Molecular Formula: C35H49IN2O3
• Molecular Weight: 672.69 g/mol
• Exact Mass: 672.28
• IUPAC Name: N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide
• SMILES: CCCCCCCCCCCCOc1ccc(CN(C(=O)c2cccc[n+]2CCC)c2ccccc2)cc1OC.[I-]
• InChI: InChI=1S/C35H49N2O3.HI/c1-4-6-7-8-9-10-11-12-13-19-27-40-33-24-23-30(28-34(33)39-3)29-37(31-20-15-14-16-21-31)35(38)32-22-17-18-26-36(32)25-5-2;/h14-18,20-24,26,28H,4-13,19,25,27,29H2,1-3H3;1H/q+1;/p-1
• InChIKey: RTAGZPHSOBLACG-UHFFFAOYSA-M
• XLogP: 5.54
• TPSA: 42.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.69
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide?

The IUPAC name of N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide (CID 19015043) is N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide.

What is the SMILES notation for N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide?

The canonical SMILES for N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide is CCCCCCCCCCCCOc1ccc(CN(C(=O)c2cccc[n+]2CCC)c2ccccc2)cc1OC.[I-].

What is the InChIKey of N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide?

The InChIKey is RTAGZPHSOBLACG-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H49N2O3.HI/c1-4-6-7-8-9-10-11-12-13-19-27-40-33-24-23-30(28-34(33)39-3)29-37(31-20-15-14-16-21-31)35(38)32-22-17-18-26-36(32)25-5-2;/h14-18,20-24,26,28H,4-13,19,25,27,29H2,1-3H3;1H/q+1;/p-1.

What are the key properties of N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide?

N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide has a molecular weight of 672.69 g/mol, XLogP of 5.54, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide is sourced from PubChem (CID 19015043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).