2-benzoyloxyethyl(trimethyl)azanium

C12H18NO2+ — CID 16632

IUPAC2-benzoyloxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
InChIKeyHOPVGFKDVOOCHD-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.55
Rot. Bonds4

About 2-benzoyloxyethyl(trimethyl)azanium

2-benzoyloxyethyl(trimethyl)azanium (PubChem CID 16632) has the molecular formula C12H18NO2+ and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-benzoyloxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-benzoyloxyethyl(trimethyl)azanium
PubChem CID16632
Molecular FormulaC12H18NO2+
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name2-benzoyloxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
InChIKeyHOPVGFKDVOOCHD-UHFFFAOYSA-N
XLogP1.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.55
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

Methyl Benzoate
CID 7150
Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Propyl Benzoate
CID 16846
3-Hexenyl benzoate, (3Z)-
CID 5367706
Hexylcaine
CID 10770
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Isobutyl Benzoate
CID 61048
Isoamyl benzoate
CID 7193
2-Ethylhexyl benzoate
CID 94310
Dibutyl terephthalate
CID 16066

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxyethyl(trimethyl)azanium?
The IUPAC name of 2-benzoyloxyethyl(trimethyl)azanium (CID 16632) is 2-benzoyloxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-benzoyloxyethyl(trimethyl)azanium?
The canonical SMILES for 2-benzoyloxyethyl(trimethyl)azanium is C[N+](C)(C)CCOC(=O)c1ccccc1.
What is the InChIKey of 2-benzoyloxyethyl(trimethyl)azanium?
The InChIKey is HOPVGFKDVOOCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1.
What are the key properties of 2-benzoyloxyethyl(trimethyl)azanium?
2-benzoyloxyethyl(trimethyl)azanium has a molecular weight of 208.28 g/mol, XLogP of 1.55, 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 is sourced from PubChem (CID 16632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).