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

C33H51N2O3+ — CID 19015106

IUPACN-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1cccc(C(=O)N(CCCc2cccc[n+]2C)C(C)=O)c1C
InChIInChI=1S/C33H51N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-18-27-38-32-24-19-23-31(28(32)2)33(37)35(29(3)36)26-20-22-30-21-16-17-25-34(30)4/h16-17,19,21,23-25H,5-15,18,20,22,26-27H2,1-4H3/q+1
InChIKeyJRQQQWMINXWZKN-UHFFFAOYSA-N
MW523.78 g/mol
LogP7.52
Rot. Bonds19

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

N-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide (PubChem CID 19015106) has the molecular formula C33H51N2O3+ and a molecular weight of 523.78 g/mol. Its IUPAC name is N-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide.

Molecular Properties

Compound NameN-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide
PubChem CID19015106
Molecular FormulaC33H51N2O3+
Molecular Weight523.78 g/mol
Exact Mass523.39
IUPAC NameN-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1cccc(C(=O)N(CCCc2cccc[n+]2C)C(C)=O)c1C
InChIInChI=1S/C33H51N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-18-27-38-32-24-19-23-31(28(32)2)33(37)35(29(3)36)26-20-22-30-21-16-17-25-34(30)4/h16-17,19,21,23-25H,5-15,18,20,22,26-27H2,1-4H3/q+1
InChIKeyJRQQQWMINXWZKN-UHFFFAOYSA-N
XLogP7.52
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.78
LogP ≤ 57.52
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'}

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Related Compounds

N-(2-methoxybenzoyl)-2-methyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3-tetradecoxybenzamide
CID 19015486
N-acetyl-3-chloro-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-4-tetradecoxybenzamide
CID 19015482
3-hexoxy-2-methylbenzoic acid
CID 82826739
N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide
CID 19015761
1-methyl-2-tetradecylpyridin-1-ium bromide
CID 57359904
N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide
CID 19014954
N-[(1-methylpyridin-1-ium-2-yl)methyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide iodide
CID 10077213
N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide
CID 19016461
2-butyl-1-methylpyridin-1-ium chloride
CID 66655977
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
butyl 2-octoxybenzoate
CID 50943104

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide?
The IUPAC name of N-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide (CID 19015106) is N-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide.
What is the SMILES notation for N-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide?
The canonical SMILES for N-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1cccc(C(=O)N(CCCc2cccc[n+]2C)C(C)=O)c1C.
What is the InChIKey of N-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide?
The InChIKey is JRQQQWMINXWZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-18-27-38-32-24-19-23-31(28(32)2)33(37)35(29(3)36)26-20-22-30-21-16-17-25-34(30)4/h16-17,19,21,23-25H,5-15,18,20,22,26-27H2,1-4H3/q+1.
What are the key properties of N-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide?
N-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide has a molecular weight of 523.78 g/mol, XLogP of 7.52, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-methyl-N-[3-(1-methylpyridin-1-ium-2-yl)propyl]-3-tetradecoxybenzamide is sourced from PubChem (CID 19015106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).