(3-hydroxy-3-phenylpropyl)-trimethylazanium

C12H20NO+ — CID 3026695

IUPAC(3-hydroxy-3-phenylpropyl)-trimethylazanium
SMILESC[N+](C)(C)CCC(O)c1ccccc1
InChIInChI=1S/C12H20NO/c1-13(2,3)10-9-12(14)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/q+1
InChIKeyWTGPHZLWWQQFMO-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.82
Rot. Bonds4

About (3-hydroxy-3-phenylpropyl)-trimethylazanium

(3-hydroxy-3-phenylpropyl)-trimethylazanium (PubChem CID 3026695) has the molecular formula C12H20NO+ and a molecular weight of 194.30 g/mol. Its IUPAC name is (3-hydroxy-3-phenylpropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-hydroxy-3-phenylpropyl)-trimethylazanium
PubChem CID3026695
Molecular FormulaC12H20NO+
Molecular Weight194.30 g/mol
Exact Mass194.15
IUPAC Name(3-hydroxy-3-phenylpropyl)-trimethylazanium
SMILESC[N+](C)(C)CCC(O)c1ccccc1
InChIInChI=1S/C12H20NO/c1-13(2,3)10-9-12(14)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/q+1
InChIKeyWTGPHZLWWQQFMO-UHFFFAOYSA-N
XLogP1.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.82
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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Related Compounds

(4R)-1-phenylpentane-1,4-diol
CID 13204353
[4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide
CID 15284083
(1S)-1-phenylpentan-1-ol
CID 6992754
1,4,4-triphenylbutan-1-ol
CID 141326006
1-phenylpropane-1,3-diol
CID 572059
5-methyl-1-phenylhexan-1-ol
CID 10997859
1-phenylpropane-1,3-diol;hydrobromide
CID 68975268
3-(methylideneamino)-1-phenylpropan-1-ol
CID 58002107
(1R)-1-phenyloctan-1-ol
CID 12794259
(1S)-2-chloro-1-phenylethanol
CID 643323
3-amino-1-phenylpropan-1-ol;hydrochloride
CID 13013905
(1R)-1,3-diphenylpropan-1-ol
CID 11845542

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-phenylpropyl)-trimethylazanium?
The IUPAC name of (3-hydroxy-3-phenylpropyl)-trimethylazanium (CID 3026695) is (3-hydroxy-3-phenylpropyl)-trimethylazanium.
What is the SMILES notation for (3-hydroxy-3-phenylpropyl)-trimethylazanium?
The canonical SMILES for (3-hydroxy-3-phenylpropyl)-trimethylazanium is C[N+](C)(C)CCC(O)c1ccccc1.
What is the InChIKey of (3-hydroxy-3-phenylpropyl)-trimethylazanium?
The InChIKey is WTGPHZLWWQQFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO/c1-13(2,3)10-9-12(14)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/q+1.
What are the key properties of (3-hydroxy-3-phenylpropyl)-trimethylazanium?
(3-hydroxy-3-phenylpropyl)-trimethylazanium has a molecular weight of 194.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-phenylpropyl)-trimethylazanium is sourced from PubChem (CID 3026695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).