N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide

C39H57N2O2+ — CID 19015006

IUPACN-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2CC)C(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C39H57N2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-23-30-43-38-28-27-36(34(3)31-38)32-41(39(42)35-24-19-18-20-25-35)33-37-26-21-22-29-40(37)5-2/h18-22,24-29,31H,4-17,23,30,32-33H2,1-3H3/q+1
InChIKeyZILCLYBITUTZAF-UHFFFAOYSA-N
MW585.90 g/mol
LogP10.01
Rot. Bonds22

About N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide

N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide (PubChem CID 19015006) has the molecular formula C39H57N2O2+ and a molecular weight of 585.90 g/mol. Its IUPAC name is N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide
PubChem CID19015006
Molecular FormulaC39H57N2O2+
Molecular Weight585.90 g/mol
Exact Mass585.44
IUPAC NameN-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2CC)C(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C39H57N2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-23-30-43-38-28-27-36(34(3)31-38)32-41(39(42)35-24-19-18-20-25-35)33-37-26-21-22-29-40(37)5-2/h18-22,24-29,31H,4-17,23,30,32-33H2,1-3H3/q+1
InChIKeyZILCLYBITUTZAF-UHFFFAOYSA-N
XLogP10.01
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.90
LogP ≤ 510.01
H-Bond Donors ≤ 50
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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Related Compounds

N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19015576
N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015575
N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide
CID 19016410
1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide
CID 19015551
N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide
CID 19014954
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide
CID 19015129
N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide
CID 19015943
(3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015285
2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide
CID 19015041
docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15724579
icosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15724577
N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide
CID 10077213

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide?
The IUPAC name of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide (CID 19015006) is N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide.
What is the SMILES notation for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide?
The canonical SMILES for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide is CCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2CC)C(=O)c2ccccc2)c(C)c1.
What is the InChIKey of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide?
The InChIKey is ZILCLYBITUTZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-23-30-43-38-28-27-36(34(3)31-38)32-41(39(42)35-24-19-18-20-25-35)33-37-26-21-22-29-40(37)5-2/h18-22,24-29,31H,4-17,23,30,32-33H2,1-3H3/q+1.
What are the key properties of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide?
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide has a molecular weight of 585.90 g/mol, XLogP of 10.01, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide is sourced from PubChem (CID 19015006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).