N-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide

C29H45N2O2+ — CID 10031136

IUPACN-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cccc[n+]2C)cc1
InChIInChI=1S/C29H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33-28-20-18-26(19-21-28)24-29(32)30-25-27-17-14-15-22-31(27)2/h14-15,17-22H,3-13,16,23-25H2,1-2H3/p+1
InChIKeyJPQVQRHPVXZITM-UHFFFAOYSA-O
MW453.69 g/mol
LogP6.45
Rot. Bonds18

About N-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide

N-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide (PubChem CID 10031136) has the molecular formula C29H45N2O2+ and a molecular weight of 453.69 g/mol. Its IUPAC name is N-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide
PubChem CID10031136
Molecular FormulaC29H45N2O2+
Molecular Weight453.69 g/mol
Exact Mass453.35
IUPAC NameN-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cccc[n+]2C)cc1
InChIInChI=1S/C29H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33-28-20-18-26(19-21-28)24-29(32)30-25-27-17-14-15-22-31(27)2/h14-15,17-22H,3-13,16,23-25H2,1-2H3/p+1
InChIKeyJPQVQRHPVXZITM-UHFFFAOYSA-O
XLogP6.45
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide?
The IUPAC name of N-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide (CID 10031136) is N-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide.
What is the SMILES notation for N-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide?
The canonical SMILES for N-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide is CCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cccc[n+]2C)cc1.
What is the InChIKey of N-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide?
The InChIKey is JPQVQRHPVXZITM-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33-28-20-18-26(19-21-28)24-29(32)30-25-27-17-14-15-22-31(27)2/h14-15,17-22H,3-13,16,23-25H2,1-2H3/p+1.
What are the key properties of N-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide?
N-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide has a molecular weight of 453.69 g/mol, XLogP of 6.45, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyridin-1-ium-2-yl)methyl]-2-(4-tetradecoxyphenyl)acetamide is sourced from PubChem (CID 10031136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).