N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide

C37H53N2O3+ — CID 19015427

IUPACN-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2cccc[n+]2C)c2ccccc2)cc1OC
InChIInChI=1S/C37H53N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-29-42-35-27-26-32(30-36(35)41-3)31-39(33-23-18-17-19-24-33)37(40)34-25-20-21-28-38(34)2/h17-21,23-28,30H,4-16,22,29,31H2,1-3H3/q+1
InChIKeyKTKCOYBOVIJWON-UHFFFAOYSA-N
MW573.84 g/mol
LogP9.23
Rot. Bonds21

About N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide

N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide (PubChem CID 19015427) has the molecular formula C37H53N2O3+ and a molecular weight of 573.84 g/mol. Its IUPAC name is N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide
PubChem CID19015427
Molecular FormulaC37H53N2O3+
Molecular Weight573.84 g/mol
Exact Mass573.41
IUPAC NameN-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2cccc[n+]2C)c2ccccc2)cc1OC
InChIInChI=1S/C37H53N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-29-42-35-27-26-32(30-36(35)41-3)31-39(33-23-18-17-19-24-33)37(40)34-25-20-21-28-38(34)2/h17-21,23-28,30H,4-16,22,29,31H2,1-3H3/q+1
InChIKeyKTKCOYBOVIJWON-UHFFFAOYSA-N
XLogP9.23
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.84
LogP ≤ 59.23
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

1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide
CID 19015915
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide
CID 19015043
(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
CID 19015593
2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19015137
4-butoxy-N-ethyl-3-methoxy-N-phenylbenzamide
CID 134028659
N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide
CID 19015625
2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015136
1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide
CID 19016138
N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide
CID 19016217
(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
CID 19016094
N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide
CID 19015917
N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide bromide
CID 19924344

Frequently Asked Questions

What is the IUPAC name of N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide (CID 19015427) is N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide is CCCCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2cccc[n+]2C)c2ccccc2)cc1OC.
What is the InChIKey of N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide?
The InChIKey is KTKCOYBOVIJWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-29-42-35-27-26-32(30-36(35)41-3)31-39(33-23-18-17-19-24-33)37(40)34-25-20-21-28-38(34)2/h17-21,23-28,30H,4-16,22,29,31H2,1-3H3/q+1.
What are the key properties of N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide?
N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide has a molecular weight of 573.84 g/mol, XLogP of 9.23, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 19015427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).