N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride

C35H65ClN2O — CID 11671337

IUPACN-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride
SMILESCCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCNC(=O)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C35H64N2O.ClH/c1-5-7-9-11-13-15-16-17-19-20-22-24-26-34-31-32(3)30-33(4)37(34)29-28-36-35(38)27-25-23-21-18-14-12-10-8-6-2;/h30-31H,5-29H2,1-4H3;1H
InChIKeyPCYJPBZQGIYEIS-UHFFFAOYSA-N
MW565.37 g/mol
LogP6.88
Rot. Bonds26

About N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride

N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride (PubChem CID 11671337) has the molecular formula C35H65ClN2O and a molecular weight of 565.37 g/mol. Its IUPAC name is N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride.

Molecular Properties

Compound NameN-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride
PubChem CID11671337
Molecular FormulaC35H65ClN2O
Molecular Weight565.37 g/mol
Exact Mass564.48
IUPAC NameN-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride
SMILESCCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCNC(=O)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C35H64N2O.ClH/c1-5-7-9-11-13-15-16-17-19-20-22-24-26-34-31-32(3)30-33(4)37(34)29-28-36-35(38)27-25-23-21-18-14-12-10-8-6-2;/h30-31H,5-29H2,1-4H3;1H
InChIKeyPCYJPBZQGIYEIS-UHFFFAOYSA-N
XLogP6.88
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.37
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride?
The IUPAC name of N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride (CID 11671337) is N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride.
What is the SMILES notation for N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride?
The canonical SMILES for N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride is CCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCNC(=O)CCCCCCCCCCC.[Cl-].
What is the InChIKey of N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride?
The InChIKey is PCYJPBZQGIYEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64N2O.ClH/c1-5-7-9-11-13-15-16-17-19-20-22-24-26-34-31-32(3)30-33(4)37(34)29-28-36-35(38)27-25-23-21-18-14-12-10-8-6-2;/h30-31H,5-29H2,1-4H3;1H.
What are the key properties of N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride?
N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride has a molecular weight of 565.37 g/mol, XLogP of 6.88, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl]dodecanamide chloride is sourced from PubChem (CID 11671337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).