(1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium

C12H20NO+ — CID 3026675

IUPAC(1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium
SMILESCC(C(O)c1ccccc1)[N+](C)(C)C
InChIInChI=1S/C12H20NO/c1-10(13(2,3)4)12(14)11-8-6-5-7-9-11/h5-10,12,14H,1-4H3/q+1
InChIKeyQKAWKVWXRHHPJG-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.81
Rot. Bonds3

About (1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium

(1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium (PubChem CID 3026675) has the molecular formula C12H20NO+ and a molecular weight of 194.30 g/mol. Its IUPAC name is (1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium
PubChem CID3026675
Molecular FormulaC12H20NO+
Molecular Weight194.30 g/mol
Exact Mass194.15
IUPAC Name(1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium
SMILESCC(C(O)c1ccccc1)[N+](C)(C)C
InChIInChI=1S/C12H20NO/c1-10(13(2,3)4)12(14)11-8-6-5-7-9-11/h5-10,12,14H,1-4H3/q+1
InChIKeyQKAWKVWXRHHPJG-UHFFFAOYSA-N
XLogP1.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium?
The IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium (CID 3026675) is (1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium.
What is the SMILES notation for (1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium?
The canonical SMILES for (1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium is CC(C(O)c1ccccc1)[N+](C)(C)C.
What is the InChIKey of (1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium?
The InChIKey is QKAWKVWXRHHPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO/c1-10(13(2,3)4)12(14)11-8-6-5-7-9-11/h5-10,12,14H,1-4H3/q+1.
What are the key properties of (1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium?
(1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium has a molecular weight of 194.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phenylpropan-2-yl)-trimethylazanium is sourced from PubChem (CID 3026675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).