N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide

C36H51BrN2O2 — CID 19924456

IUPACN-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide
SMILESCCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2C[n+]2cc(C)cc(C)c2)c1.[Br-]
InChIInChI=1S/C36H50N2O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-40-34-21-18-19-32(25-34)26-36(39)37-35-22-16-15-20-33(35)29-38-27-30(2)24-31(3)28-38;/h15-16,18-22,24-25,27-28H,4-14,17,23,26,29H2,1-3H3;1H
InChIKeyKEGWQSXKANLITF-UHFFFAOYSA-N
MW623.72 g/mol
LogP5.90
Rot. Bonds19

About N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide

N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide (PubChem CID 19924456) has the molecular formula C36H51BrN2O2 and a molecular weight of 623.72 g/mol. Its IUPAC name is N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide.

Molecular Properties

Compound NameN-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide
PubChem CID19924456
Molecular FormulaC36H51BrN2O2
Molecular Weight623.72 g/mol
Exact Mass622.31
IUPAC NameN-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide
SMILESCCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2C[n+]2cc(C)cc(C)c2)c1.[Br-]
InChIInChI=1S/C36H50N2O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-40-34-21-18-19-32(25-34)26-36(39)37-35-22-16-15-20-33(35)29-38-27-30(2)24-31(3)28-38;/h15-16,18-22,24-25,27-28H,4-14,17,23,26,29H2,1-3H3;1H
InChIKeyKEGWQSXKANLITF-UHFFFAOYSA-N
XLogP5.90
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 55.90
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'}

Analyze N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide 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-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide?
The IUPAC name of N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide (CID 19924456) is N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide.
What is the SMILES notation for N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide?
The canonical SMILES for N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide is CCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2C[n+]2cc(C)cc(C)c2)c1.[Br-].
What is the InChIKey of N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide?
The InChIKey is KEGWQSXKANLITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-40-34-21-18-19-32(25-34)26-36(39)37-35-22-16-15-20-33(35)29-38-27-30(2)24-31(3)28-38;/h15-16,18-22,24-25,27-28H,4-14,17,23,26,29H2,1-3H3;1H.
What are the key properties of N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide?
N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide has a molecular weight of 623.72 g/mol, XLogP of 5.90, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide is sourced from PubChem (CID 19924456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).