N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide

C32H51N2O3+ — CID 19015126

IUPACN-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](CC)c2)cc1OC
InChIInChI=1S/C32H50N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24-37-30-22-21-29(25-31(30)36-3)32(35)33-26-28-20-19-23-34(5-2)27-28/h19-23,25,27H,4-18,24,26H2,1-3H3/p+1
InChIKeyPMWDSYLERFRMTF-UHFFFAOYSA-O
MW511.77 g/mol
LogP7.79
Rot. Bonds21

About N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide

N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide (PubChem CID 19015126) has the molecular formula C32H51N2O3+ and a molecular weight of 511.77 g/mol. Its IUPAC name is N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
PubChem CID19015126
Molecular FormulaC32H51N2O3+
Molecular Weight511.77 g/mol
Exact Mass511.39
IUPAC NameN-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](CC)c2)cc1OC
InChIInChI=1S/C32H50N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24-37-30-22-21-29(25-31(30)36-3)32(35)33-26-28-20-19-23-34(5-2)27-28/h19-23,25,27H,4-18,24,26H2,1-3H3/p+1
InChIKeyPMWDSYLERFRMTF-UHFFFAOYSA-O
XLogP7.79
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.77
LogP ≤ 57.79
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide
CID 19014561
4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
CID 19015601
N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide
CID 10032051
3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19015268
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide
CID 19015279
3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
CID 19015396
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide
CID 19015331
4-butoxy-3-methoxy-N-[[3-(methylsulfamoyl)phenyl]methyl]benzamide
CID 34637912
2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
CID 19016387

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide?
The IUPAC name of N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide (CID 19015126) is N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide.
What is the SMILES notation for N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide?
The canonical SMILES for N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide is CCCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2ccc[n+](CC)c2)cc1OC.
What is the InChIKey of N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide?
The InChIKey is PMWDSYLERFRMTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H50N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24-37-30-22-21-29(25-31(30)36-3)32(35)33-26-28-20-19-23-34(5-2)27-28/h19-23,25,27H,4-18,24,26H2,1-3H3/p+1.
What are the key properties of N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide?
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide has a molecular weight of 511.77 g/mol, XLogP of 7.79, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide is sourced from PubChem (CID 19015126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).