N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide

C33H53N2O3+ — CID 19014625

IUPACN-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cc[n+](CC)cc2)c(OC)c1
InChIInChI=1S/C33H52N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25-38-31-20-19-30(32(27-31)37-3)26-33(36)34-28-29-21-23-35(5-2)24-22-29/h19-24,27H,4-18,25-26,28H2,1-3H3/p+1
InChIKeyRCCYMHBLFUCUPH-UHFFFAOYSA-O
MW525.80 g/mol
LogP7.72
Rot. Bonds22

About N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide

N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide (PubChem CID 19014625) has the molecular formula C33H53N2O3+ and a molecular weight of 525.80 g/mol. Its IUPAC name is N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide
PubChem CID19014625
Molecular FormulaC33H53N2O3+
Molecular Weight525.80 g/mol
Exact Mass525.41
IUPAC NameN-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cc[n+](CC)cc2)c(OC)c1
InChIInChI=1S/C33H52N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25-38-31-20-19-30(32(27-31)37-3)26-33(36)34-28-29-21-23-35(5-2)24-22-29/h19-24,27H,4-18,25-26,28H2,1-3H3/p+1
InChIKeyRCCYMHBLFUCUPH-UHFFFAOYSA-O
XLogP7.72
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.80
LogP ≤ 57.72
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

4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide
CID 19016436
2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19014839
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 39971219
2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19015833
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide
CID 19014561
2-(2,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 9428047
2-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 27256771
2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19014910
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide
CID 19014836
2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide
CID 19015331
2-(2,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9427593

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide?
The IUPAC name of N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide (CID 19014625) is N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide?
The canonical SMILES for N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide is CCCCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cc[n+](CC)cc2)c(OC)c1.
What is the InChIKey of N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide?
The InChIKey is RCCYMHBLFUCUPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H52N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25-38-31-20-19-30(32(27-31)37-3)26-33(36)34-28-29-21-23-35(5-2)24-22-29/h19-24,27H,4-18,25-26,28H2,1-3H3/p+1.
What are the key properties of N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide?
N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide has a molecular weight of 525.80 g/mol, XLogP of 7.72, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide is sourced from PubChem (CID 19014625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).