acetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium

C12H18NO2+ — CID 90730832

IUPACacetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium
SMILESCC(=O)[N+](C)(C)CCc1ccc(O)cc1
InChIInChI=1S/C12H17NO2/c1-10(14)13(2,3)9-8-11-4-6-12(15)7-5-11/h4-7H,8-9H2,1-3H3/p+1
InChIKeyOPRLWHICXCDEDX-UHFFFAOYSA-O
MW208.28 g/mol
LogP1.56
Rot. Bonds3

About acetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium

acetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium (PubChem CID 90730832) has the molecular formula C12H18NO2+ and a molecular weight of 208.28 g/mol. Its IUPAC name is acetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Nameacetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium
PubChem CID90730832
Molecular FormulaC12H18NO2+
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Nameacetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium
SMILESCC(=O)[N+](C)(C)CCc1ccc(O)cc1
InChIInChI=1S/C12H17NO2/c1-10(14)13(2,3)9-8-11-4-6-12(15)7-5-11/h4-7H,8-9H2,1-3H3/p+1
InChIKeyOPRLWHICXCDEDX-UHFFFAOYSA-O
XLogP1.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
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 acetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of acetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium (CID 90730832) is acetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for acetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for acetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium is CC(=O)[N+](C)(C)CCc1ccc(O)cc1.
What is the InChIKey of acetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium?
The InChIKey is OPRLWHICXCDEDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17NO2/c1-10(14)13(2,3)9-8-11-4-6-12(15)7-5-11/h4-7H,8-9H2,1-3H3/p+1.
What are the key properties of acetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium?
acetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium has a molecular weight of 208.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 90730832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).