benzoyloxy-(2-hydroxyethyl)-dimethylazanium

C11H16NO3+ — CID 12072171

IUPACbenzoyloxy-(2-hydroxyethyl)-dimethylazanium
SMILESC[N+](C)(CCO)OC(=O)c1ccccc1
InChIInChI=1S/C11H16NO3/c1-12(2,8-9-13)15-11(14)10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3/q+1
InChIKeyDSFLCZCMOUGGDV-UHFFFAOYSA-N
MW210.25 g/mol
LogP0.83
Rot. Bonds4

About benzoyloxy-(2-hydroxyethyl)-dimethylazanium

benzoyloxy-(2-hydroxyethyl)-dimethylazanium (PubChem CID 12072171) has the molecular formula C11H16NO3+ and a molecular weight of 210.25 g/mol. Its IUPAC name is benzoyloxy-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Namebenzoyloxy-(2-hydroxyethyl)-dimethylazanium
PubChem CID12072171
Molecular FormulaC11H16NO3+
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Namebenzoyloxy-(2-hydroxyethyl)-dimethylazanium
SMILESC[N+](C)(CCO)OC(=O)c1ccccc1
InChIInChI=1S/C11H16NO3/c1-12(2,8-9-13)15-11(14)10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3/q+1
InChIKeyDSFLCZCMOUGGDV-UHFFFAOYSA-N
XLogP0.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzoyloxy(triethyl)azanium
CID 12072167
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
dibenzoyloxyboranyl benzoate
CID 139803166
methyl benzoate;2-methylpropan-1-ol
CID 69407319
ethane;methoxymethane;methyl benzoate
CID 90999424
CID 162308474
CID 162308474
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
methyl benzoate;propane-1,2,3-triol
CID 141209730
8-fluorooctan-1-ol;methyl benzoate
CID 169120122
benzenecarboperoxoic acid;propane
CID 87106834
potassium hydroxymethyl benzoate
CID 22993318

Frequently Asked Questions

What is the IUPAC name of benzoyloxy-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of benzoyloxy-(2-hydroxyethyl)-dimethylazanium (CID 12072171) is benzoyloxy-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for benzoyloxy-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for benzoyloxy-(2-hydroxyethyl)-dimethylazanium is C[N+](C)(CCO)OC(=O)c1ccccc1.
What is the InChIKey of benzoyloxy-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is DSFLCZCMOUGGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO3/c1-12(2,8-9-13)15-11(14)10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3/q+1.
What are the key properties of benzoyloxy-(2-hydroxyethyl)-dimethylazanium?
benzoyloxy-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 210.25 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxy-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 12072171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).