2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide

C30H46ClN2O2+ — CID 19014839

IUPAC2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cc[n+](CC)cc2)c(Cl)c1
InChIInChI=1S/C30H45ClN2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-35-28-17-16-27(29(31)24-28)23-30(34)32-25-26-18-20-33(4-2)21-19-26/h16-21,24H,3-15,22-23,25H2,1-2H3/p+1
InChIKeySVCAZEHGVDGZOR-UHFFFAOYSA-O
MW502.16 g/mol
LogP7.59
Rot. Bonds19

About 2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide

2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide (PubChem CID 19014839) has the molecular formula C30H46ClN2O2+ and a molecular weight of 502.16 g/mol. Its IUPAC name is 2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
PubChem CID19014839
Molecular FormulaC30H46ClN2O2+
Molecular Weight502.16 g/mol
Exact Mass501.32
IUPAC Name2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cc[n+](CC)cc2)c(Cl)c1
InChIInChI=1S/C30H45ClN2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-35-28-17-16-27(29(31)24-28)23-30(34)32-25-26-18-20-33(4-2)21-19-26/h16-21,24H,3-15,22-23,25H2,1-2H3/p+1
InChIKeySVCAZEHGVDGZOR-UHFFFAOYSA-O
XLogP7.59
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.16
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide
CID 19014625
2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19014910
4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide
CID 19016436
2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide
CID 19014836
2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
CID 19016387
2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide
CID 19015323
2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide
CID 67822454
2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19015833
2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
CID 19923780
N-[(4-hydroxyphenyl)methyl]-2-(4-pentoxyphenyl)acetamide
CID 139995806
2-(2,4-dichlorophenyl)-N-[[4-(2-methoxyethoxy)phenyl]methyl]acetamide
CID 55662831
3,5-dichloro-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
CID 18848436

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide?
The IUPAC name of 2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide (CID 19014839) is 2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cc[n+](CC)cc2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide?
The InChIKey is SVCAZEHGVDGZOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H45ClN2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-35-28-17-16-27(29(31)24-28)23-30(34)32-25-26-18-20-33(4-2)21-19-26/h16-21,24H,3-15,22-23,25H2,1-2H3/p+1.
What are the key properties of 2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide?
2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide has a molecular weight of 502.16 g/mol, XLogP of 7.59, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide is sourced from PubChem (CID 19014839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).