N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide

C30H47N2O3+ — CID 19016217

IUPACN-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(C)NC(=O)c2cccc[n+]2C)cc1OC
InChIInChI=1S/C30H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-35-28-21-20-26(24-29(28)34-4)25(2)31-30(33)27-19-16-17-22-32(27)3/h16-17,19-22,24-25H,5-15,18,23H2,1-4H3/p+1
InChIKeyJTAGDYMNLKMQTL-UHFFFAOYSA-O
MW483.72 g/mol
LogP7.09
Rot. Bonds18

About N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide

N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide (PubChem CID 19016217) has the molecular formula C30H47N2O3+ and a molecular weight of 483.72 g/mol. Its IUPAC name is N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide
PubChem CID19016217
Molecular FormulaC30H47N2O3+
Molecular Weight483.72 g/mol
Exact Mass483.36
IUPAC NameN-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(C)NC(=O)c2cccc[n+]2C)cc1OC
InChIInChI=1S/C30H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-35-28-21-20-26(24-29(28)34-4)25(2)31-30(33)27-19-16-17-22-32(27)3/h16-17,19-22,24-25H,5-15,18,23H2,1-4H3/p+1
InChIKeyJTAGDYMNLKMQTL-UHFFFAOYSA-O
XLogP7.09
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 57.09
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

3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide
CID 19015059
N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide
CID 19016195
N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 55785647
(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 119722950
4-hexoxy-3-methoxy-N-(1-pyridin-2-ylethyl)benzamide
CID 55334786
N-[acetamido-(4-hexoxy-3-methoxyphenyl)methyl]acetamide
CID 2139822
N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86995231
(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119722949
(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
CID 119296501
N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide
CID 19015427
2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974995

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide (CID 19016217) is N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide is CCCCCCCCCCCCCCOc1ccc(C(C)NC(=O)c2cccc[n+]2C)cc1OC.
What is the InChIKey of N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide?
The InChIKey is JTAGDYMNLKMQTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-35-28-21-20-26(24-29(28)34-4)25(2)31-30(33)27-19-16-17-22-32(27)3/h16-17,19-22,24-25H,5-15,18,23H2,1-4H3/p+1.
What are the key properties of N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide?
N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide has a molecular weight of 483.72 g/mol, XLogP of 7.09, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 19016217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).