2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide

C37H53N2O4+ — CID 19015137

IUPAC2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(=O)c2ccccc2OC)cc1OC
InChIInChI=1S/C37H53N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-18-27-43-35-22-21-32(28-36(35)42-4)30-39(29-31-23-25-38(2)26-24-31)37(40)33-19-16-17-20-34(33)41-3/h16-17,19-26,28H,5-15,18,27,29-30H2,1-4H3/q+1
InChIKeyPCDHRHHEDMWWOZ-UHFFFAOYSA-N
MW589.84 g/mol
LogP8.45
Rot. Bonds21

About 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide

2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide (PubChem CID 19015137) has the molecular formula C37H53N2O4+ and a molecular weight of 589.84 g/mol. Its IUPAC name is 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
PubChem CID19015137
Molecular FormulaC37H53N2O4+
Molecular Weight589.84 g/mol
Exact Mass589.40
IUPAC Name2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(=O)c2ccccc2OC)cc1OC
InChIInChI=1S/C37H53N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-18-27-43-35-22-21-32(28-36(35)42-4)30-39(29-31-23-25-38(2)26-24-31)37(40)33-19-16-17-20-34(33)41-3/h16-17,19-26,28H,5-15,18,27,29-30H2,1-4H3/q+1
InChIKeyPCDHRHHEDMWWOZ-UHFFFAOYSA-N
XLogP8.45
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.84
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015136
(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
CID 19016094
N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxy-N-[(2-methyl-3-tetradecoxyphenyl)methyl]benzamide iodide
CID 19014632
N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19014737
N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide
CID 19015917
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19016065
N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide
CID 19015427
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide
CID 19015043
(3,5-dimethoxy-4-tetradecoxyphenyl)methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]-N-(2-methoxybenzoyl)carbamate iodide
CID 19014638
1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide
CID 19015915
N-[(3-chloro-2-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-2-methoxybenzamide iodide
CID 19014661
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19016337

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide?
The IUPAC name of 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide (CID 19015137) is 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide?
The canonical SMILES for 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide is CCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(=O)c2ccccc2OC)cc1OC.
What is the InChIKey of 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide?
The InChIKey is PCDHRHHEDMWWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-18-27-43-35-22-21-32(28-36(35)42-4)30-39(29-31-23-25-38(2)26-24-31)37(40)33-19-16-17-20-34(33)41-3/h16-17,19-26,28H,5-15,18,27,29-30H2,1-4H3/q+1.
What are the key properties of 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide?
2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide has a molecular weight of 589.84 g/mol, XLogP of 8.45, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide is sourced from PubChem (CID 19015137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).