benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride

C15H24ClNO2 — CID 15611864

IUPACbenzyl-(2-butanoyloxyethyl)-dimethylazanium chloride
SMILESCCCC(=O)OCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C15H24NO2.ClH/c1-4-8-15(17)18-12-11-16(2,3)13-14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3;1H/q+1;/p-1
InChIKeyIXUZBRKWNWCRMO-UHFFFAOYSA-M
MW285.82 g/mol
LogP-0.39
Rot. Bonds7

About benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride

benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride (PubChem CID 15611864) has the molecular formula C15H24ClNO2 and a molecular weight of 285.82 g/mol. Its IUPAC name is benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-(2-butanoyloxyethyl)-dimethylazanium chloride
PubChem CID15611864
Molecular FormulaC15H24ClNO2
Molecular Weight285.82 g/mol
Exact Mass285.15
IUPAC Namebenzyl-(2-butanoyloxyethyl)-dimethylazanium chloride
SMILESCCCC(=O)OCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C15H24NO2.ClH/c1-4-8-15(17)18-12-11-16(2,3)13-14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3;1H/q+1;/p-1
InChIKeyIXUZBRKWNWCRMO-UHFFFAOYSA-M
XLogP-0.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide
CID 18528273
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride
CID 87536903
benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 151509953
2-aminooxyethyl-benzyl-dimethylazanium
CID 70673692
4-phenylbutyl butanoate
CID 59678642
(2-phenylacetyl) butanoate
CID 54432060
benzyl-(2-dodecoxyethyl)-dimethylazanium chloride
CID 11965151
benzyl-dimethyl-propylazanium;boranuide
CID 173258032
benzyl-(3-carboxypropyl)-dimethylazanium
CID 90655213
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
2-(4-phenylmethoxyphenyl)ethyl butanoate
CID 67494063

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride?
The IUPAC name of benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride (CID 15611864) is benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride.
What is the SMILES notation for benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride?
The canonical SMILES for benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride is CCCC(=O)OCC[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride?
The InChIKey is IXUZBRKWNWCRMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24NO2.ClH/c1-4-8-15(17)18-12-11-16(2,3)13-14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride?
benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride has a molecular weight of 285.82 g/mol, XLogP of -0.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride is sourced from PubChem (CID 15611864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).