N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide

C32H48ClN2O3+ — CID 19015482

IUPACN-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)N(CCCc2cccc[n+]2C)C(C)=O)cc1Cl
InChIInChI=1S/C32H48ClN2O3/c1-4-5-6-7-8-9-10-11-12-13-14-17-25-38-31-22-21-28(26-30(31)33)32(37)35(27(2)36)24-18-20-29-19-15-16-23-34(29)3/h15-16,19,21-23,26H,4-14,17-18,20,24-25H2,1-3H3/q+1
InChIKeyKANLVYJUFSYGIU-UHFFFAOYSA-N
MW544.20 g/mol
LogP7.87
Rot. Bonds19

About N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide

N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide (PubChem CID 19015482) has the molecular formula C32H48ClN2O3+ and a molecular weight of 544.20 g/mol. Its IUPAC name is N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide.

Molecular Properties

Compound NameN-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide
PubChem CID19015482
Molecular FormulaC32H48ClN2O3+
Molecular Weight544.20 g/mol
Exact Mass543.33
IUPAC NameN-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)N(CCCc2cccc[n+]2C)C(C)=O)cc1Cl
InChIInChI=1S/C32H48ClN2O3/c1-4-5-6-7-8-9-10-11-12-13-14-17-25-38-31-22-21-28(26-30(31)33)32(37)35(27(2)36)24-18-20-29-19-15-16-23-34(29)3/h15-16,19,21-23,26H,4-14,17-18,20,24-25H2,1-3H3/q+1
InChIKeyKANLVYJUFSYGIU-UHFFFAOYSA-N
XLogP7.87
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.20
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide
CID 19015106
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]acetamide iodide
CID 19016372
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide
CID 19016461
3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide
CID 19015612
N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide
CID 19015761
3-chloro-4-dodecoxybenzamide
CID 172740881
(3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015285
(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
CID 19015593
N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide
CID 19015625
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]benzenesulfonamide
CID 19014879

Frequently Asked Questions

What is the IUPAC name of N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide?
The IUPAC name of N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide (CID 19015482) is N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide.
What is the SMILES notation for N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide?
The canonical SMILES for N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1ccc(C(=O)N(CCCc2cccc[n+]2C)C(C)=O)cc1Cl.
What is the InChIKey of N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide?
The InChIKey is KANLVYJUFSYGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48ClN2O3/c1-4-5-6-7-8-9-10-11-12-13-14-17-25-38-31-22-21-28(26-30(31)33)32(37)35(27(2)36)24-18-20-29-19-15-16-23-34(29)3/h15-16,19,21-23,26H,4-14,17-18,20,24-25H2,1-3H3/q+1.
What are the key properties of N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide?
N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide has a molecular weight of 544.20 g/mol, XLogP of 7.87, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide is sourced from PubChem (CID 19015482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).