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

C36H51N2O2+ — CID 19924457

IUPACN-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2C[n+]2cc(C)cc(C)c2)c1
InChIInChI=1S/C36H50N2O2/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/p+1
InChIKeyLSHYZYRBQACZKR-UHFFFAOYSA-O
MW543.82 g/mol
LogP8.90
Rot. Bonds19

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

N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide (PubChem CID 19924457) has the molecular formula C36H51N2O2+ and a molecular weight of 543.82 g/mol. Its IUPAC name is N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide
PubChem CID19924457
Molecular FormulaC36H51N2O2+
Molecular Weight543.82 g/mol
Exact Mass543.39
IUPAC NameN-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2C[n+]2cc(C)cc(C)c2)c1
InChIInChI=1S/C36H50N2O2/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/p+1
InChIKeyLSHYZYRBQACZKR-UHFFFAOYSA-O
XLogP8.90
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.82
LogP ≤ 58.90
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide?
The IUPAC name of N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide (CID 19924457) is N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide.
What is the SMILES notation for N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide?
The canonical SMILES for N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide is CCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2C[n+]2cc(C)cc(C)c2)c1.
What is the InChIKey of N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide?
The InChIKey is LSHYZYRBQACZKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H50N2O2/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/p+1.
What are the key properties of N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide?
N-[2-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide has a molecular weight of 543.82 g/mol, XLogP of 8.90, 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 is sourced from PubChem (CID 19924457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).