2-acetyloxyethyl-dimethyl-tetradecylazanium bromide

C20H42BrNO2 — CID 14625468

IUPAC2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCOC(C)=O.[Br-]
InChIInChI=1S/C20H42NO2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3,4)18-19-23-20(2)22;/h5-19H2,1-4H3;1H/q+1;/p-1
InChIKeyVWMQOPXPBRTNMQ-UHFFFAOYSA-M
MW408.47 g/mol
LogP2.33
Rot. Bonds16

About 2-acetyloxyethyl-dimethyl-tetradecylazanium bromide

2-acetyloxyethyl-dimethyl-tetradecylazanium bromide (PubChem CID 14625468) has the molecular formula C20H42BrNO2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-acetyloxyethyl-dimethyl-tetradecylazanium bromide.

Molecular Properties

Compound Name2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
PubChem CID14625468
Molecular FormulaC20H42BrNO2
Molecular Weight408.47 g/mol
Exact Mass407.24
IUPAC Name2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCOC(C)=O.[Br-]
InChIInChI=1S/C20H42NO2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3,4)18-19-23-20(2)22;/h5-19H2,1-4H3;1H/q+1;/p-1
InChIKeyVWMQOPXPBRTNMQ-UHFFFAOYSA-M
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.33
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

2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide
CID 54611939
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
CID 102200373
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-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride
CID 159382151
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
CID 102448520

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-dimethyl-tetradecylazanium bromide?
The IUPAC name of 2-acetyloxyethyl-dimethyl-tetradecylazanium bromide (CID 14625468) is 2-acetyloxyethyl-dimethyl-tetradecylazanium bromide.
What is the SMILES notation for 2-acetyloxyethyl-dimethyl-tetradecylazanium bromide?
The canonical SMILES for 2-acetyloxyethyl-dimethyl-tetradecylazanium bromide is CCCCCCCCCCCCCC[N+](C)(C)CCOC(C)=O.[Br-].
What is the InChIKey of 2-acetyloxyethyl-dimethyl-tetradecylazanium bromide?
The InChIKey is VWMQOPXPBRTNMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H42NO2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3,4)18-19-23-20(2)22;/h5-19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-acetyloxyethyl-dimethyl-tetradecylazanium bromide?
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide has a molecular weight of 408.47 g/mol, XLogP of 2.33, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-dimethyl-tetradecylazanium bromide is sourced from PubChem (CID 14625468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).