3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide

C31H49IN2O3 — CID 19015396

IUPAC3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2CCC)cc1OC.[I-]
InChIInChI=1S/C31H48N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-18-24-36-29-21-20-27(25-30(29)35-3)31(34)32-26-28-19-16-17-23-33(28)22-5-2;/h16-17,19-21,23,25H,4-15,18,22,24,26H2,1-3H3;1H
InChIKeyARSKHZLOKCJISR-UHFFFAOYSA-N
MW624.65 g/mol
LogP4.41
Rot. Bonds20

About 3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide

3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide (PubChem CID 19015396) has the molecular formula C31H49IN2O3 and a molecular weight of 624.65 g/mol. Its IUPAC name is 3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide.

Molecular Properties

Compound Name3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
PubChem CID19015396
Molecular FormulaC31H49IN2O3
Molecular Weight624.65 g/mol
Exact Mass624.28
IUPAC Name3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2CCC)cc1OC.[I-]
InChIInChI=1S/C31H48N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-18-24-36-29-21-20-27(25-30(29)35-3)31(34)32-26-28-19-16-17-23-33(28)22-5-2;/h16-17,19-21,23,25H,4-15,18,22,24,26H2,1-3H3;1H
InChIKeyARSKHZLOKCJISR-UHFFFAOYSA-N
XLogP4.41
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.65
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide 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

4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
CID 19015601
3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
CID 19014917
4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
CID 19016140
3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide
CID 19015612
N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide
CID 19016461
3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide
CID 19015279
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684
2-(3-methoxy-4-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide
CID 19016209
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide
CID 19016138
N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide
CID 10032051

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide?
The IUPAC name of 3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide (CID 19015396) is 3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide.
What is the SMILES notation for 3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide?
The canonical SMILES for 3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide is CCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2CCC)cc1OC.[I-].
What is the InChIKey of 3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide?
The InChIKey is ARSKHZLOKCJISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-18-24-36-29-21-20-27(25-30(29)35-3)31(34)32-26-28-19-16-17-23-33(28)22-5-2;/h16-17,19-21,23,25H,4-15,18,22,24,26H2,1-3H3;1H.
What are the key properties of 3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide?
3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide has a molecular weight of 624.65 g/mol, XLogP of 4.41, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide is sourced from PubChem (CID 19015396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).