2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium

C20H33ClNO2+ — CID 67875919

IUPAC2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CCOC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H33ClNO2/c1-4-5-6-7-8-9-14-22(2,3)15-16-24-20(23)17-18-10-12-19(21)13-11-18/h10-13H,4-9,14-17H2,1-3H3/q+1
InChIKeyDCFFGLSZUXWXPJ-UHFFFAOYSA-N
MW354.94 g/mol
LogP4.86
Rot. Bonds12

About 2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium

2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium (PubChem CID 67875919) has the molecular formula C20H33ClNO2+ and a molecular weight of 354.94 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium
PubChem CID67875919
Molecular FormulaC20H33ClNO2+
Molecular Weight354.94 g/mol
Exact Mass354.22
IUPAC Name2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CCOC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H33ClNO2/c1-4-5-6-7-8-9-14-22(2,3)15-16-24-20(23)17-18-10-12-19(21)13-11-18/h10-13H,4-9,14-17H2,1-3H3/q+1
InChIKeyDCFFGLSZUXWXPJ-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.94
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
CID 102448520
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
(4-chlorophenyl)methyl-dimethyl-octylazanium
CID 23275563
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
CID 102200373
(4-chlorophenyl)methyl-dimethyl-octylazanium chloride
CID 23275562

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium?
The IUPAC name of 2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium (CID 67875919) is 2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium.
What is the SMILES notation for 2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium?
The canonical SMILES for 2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium is CCCCCCCC[N+](C)(C)CCOC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium?
The InChIKey is DCFFGLSZUXWXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClNO2/c1-4-5-6-7-8-9-14-22(2,3)15-16-24-20(23)17-18-10-12-19(21)13-11-18/h10-13H,4-9,14-17H2,1-3H3/q+1.
What are the key properties of 2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium?
2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium has a molecular weight of 354.94 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium is sourced from PubChem (CID 67875919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).