[3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate

C17H20NO2+ — CID 118547258

IUPAC[3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate
SMILESCC(C)Cc1ccc[n+](COC(=O)c2ccccc2)c1
InChIInChI=1S/C17H20NO2/c1-14(2)11-15-7-6-10-18(12-15)13-20-17(19)16-8-4-3-5-9-16/h3-10,12,14H,11,13H2,1-2H3/q+1
InChIKeyQORPDTYWEVXSGO-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.99
Rot. Bonds5

About [3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate

[3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate (PubChem CID 118547258) has the molecular formula C17H20NO2+ and a molecular weight of 270.35 g/mol. Its IUPAC name is [3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate
PubChem CID118547258
Molecular FormulaC17H20NO2+
Molecular Weight270.35 g/mol
Exact Mass270.15
IUPAC Name[3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate
SMILESCC(C)Cc1ccc[n+](COC(=O)c2ccccc2)c1
InChIInChI=1S/C17H20NO2/c1-14(2)11-15-7-6-10-18(12-15)13-20-17(19)16-8-4-3-5-9-16/h3-10,12,14H,11,13H2,1-2H3/q+1
InChIKeyQORPDTYWEVXSGO-UHFFFAOYSA-N
XLogP2.99
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

pyridin-1-ium-1-ylmethyl benzoate
CID 12602696
[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride
CID 163960203
(2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid
CID 162186340
[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538197
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
benzyl benzoate
CID 2345
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate
CID 8538238
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid
CID 21490146
amino 4-(2-methylpropyl)benzoate
CID 163714335
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate?
The IUPAC name of [3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate (CID 118547258) is [3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate.
What is the SMILES notation for [3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate?
The canonical SMILES for [3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate is CC(C)Cc1ccc[n+](COC(=O)c2ccccc2)c1.
What is the InChIKey of [3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate?
The InChIKey is QORPDTYWEVXSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO2/c1-14(2)11-15-7-6-10-18(12-15)13-20-17(19)16-8-4-3-5-9-16/h3-10,12,14H,11,13H2,1-2H3/q+1.
What are the key properties of [3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate?
[3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate has a molecular weight of 270.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate is sourced from PubChem (CID 118547258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).