2-benzoyloxyethyl(trimethyl)azanium bromide

C12H18BrNO2 — CID 22495099

IUPAC2-benzoyloxyethyl(trimethyl)azanium bromide
SMILESC[N+](C)(C)CCOC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C12H18NO2.BrH/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyUOWKZCQHFFILJX-UHFFFAOYSA-M
MW288.18 g/mol
LogP-1.45
Rot. Bonds4

About 2-benzoyloxyethyl(trimethyl)azanium bromide

2-benzoyloxyethyl(trimethyl)azanium bromide (PubChem CID 22495099) has the molecular formula C12H18BrNO2 and a molecular weight of 288.18 g/mol. Its IUPAC name is 2-benzoyloxyethyl(trimethyl)azanium bromide.

Molecular Properties

Compound Name2-benzoyloxyethyl(trimethyl)azanium bromide
PubChem CID22495099
Molecular FormulaC12H18BrNO2
Molecular Weight288.18 g/mol
Exact Mass287.05
IUPAC Name2-benzoyloxyethyl(trimethyl)azanium bromide
SMILESC[N+](C)(C)CCOC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C12H18NO2.BrH/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyUOWKZCQHFFILJX-UHFFFAOYSA-M
XLogP-1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 5-1.45
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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Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxyethyl(trimethyl)azanium bromide?
The IUPAC name of 2-benzoyloxyethyl(trimethyl)azanium bromide (CID 22495099) is 2-benzoyloxyethyl(trimethyl)azanium bromide.
What is the SMILES notation for 2-benzoyloxyethyl(trimethyl)azanium bromide?
The canonical SMILES for 2-benzoyloxyethyl(trimethyl)azanium bromide is C[N+](C)(C)CCOC(=O)c1ccccc1.[Br-].
What is the InChIKey of 2-benzoyloxyethyl(trimethyl)azanium bromide?
The InChIKey is UOWKZCQHFFILJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18NO2.BrH/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-benzoyloxyethyl(trimethyl)azanium bromide?
2-benzoyloxyethyl(trimethyl)azanium bromide has a molecular weight of 288.18 g/mol, XLogP of -1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxyethyl(trimethyl)azanium bromide is sourced from PubChem (CID 22495099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).