2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide

C30H46ClN2O2+ — CID 67822454

IUPAC2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)NC(CC)[n+]2ccccc2)c(Cl)c1
InChIInChI=1S/C30H45ClN2O2/c1-3-5-6-7-8-9-10-11-12-13-14-18-23-35-27-20-19-26(28(31)25-27)24-30(34)32-29(4-2)33-21-16-15-17-22-33/h15-17,19-22,25,29H,3-14,18,23-24H2,1-2H3/p+1
InChIKeyYRHNDZOFCBMLBJ-UHFFFAOYSA-O
MW502.16 g/mol
LogP7.97
Rot. Bonds19

About 2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide

2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide (PubChem CID 67822454) 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-pyridin-1-ium-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide
PubChem CID67822454
Molecular FormulaC30H46ClN2O2+
Molecular Weight502.16 g/mol
Exact Mass501.32
IUPAC Name2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)NC(CC)[n+]2ccccc2)c(Cl)c1
InChIInChI=1S/C30H45ClN2O2/c1-3-5-6-7-8-9-10-11-12-13-14-18-23-35-27-20-19-26(28(31)25-27)24-30(34)32-29(4-2)33-21-16-15-17-22-33/h15-17,19-22,25,29H,3-14,18,23-24H2,1-2H3/p+1
InChIKeyYRHNDZOFCBMLBJ-UHFFFAOYSA-O
XLogP7.97
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 ≤ 57.97
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

2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19014839
2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
CID 19923780
2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19014910
2-(2-chloro-4-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57281148
1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea
CID 19923409
2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
CID 19016387
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]acetamide iodide
CID 19016372
2-chloro-1-ethyl-4-propoxybenzene
CID 21064447
[3-amino-4-(2-chloro-4-nonoxyphenyl)butyl]-hydroxy-oxophosphanium
CID 91533889
2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide
CID 19016348
1-(2-chloro-4-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea
CID 19924011
2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide
CID 19015041

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide?
The IUPAC name of 2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide (CID 67822454) is 2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide?
The canonical SMILES for 2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide is CCCCCCCCCCCCCCOc1ccc(CC(=O)NC(CC)[n+]2ccccc2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide?
The InChIKey is YRHNDZOFCBMLBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H45ClN2O2/c1-3-5-6-7-8-9-10-11-12-13-14-18-23-35-27-20-19-26(28(31)25-27)24-30(34)32-29(4-2)33-21-16-15-17-22-33/h15-17,19-22,25,29H,3-14,18,23-24H2,1-2H3/p+1.
What are the key properties of 2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide?
2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide has a molecular weight of 502.16 g/mol, XLogP of 7.97, 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-pyridin-1-ium-1-ylpropyl)acetamide is sourced from PubChem (CID 67822454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).