[3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium

C22H32NO2+ — CID 5189560

IUPAC[3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium
SMILESCCCC(O)(c1ccc(OCC)cc1)C(C[NH+](C)C)c1ccccc1
InChIInChI=1S/C22H31NO2/c1-5-16-22(24,19-12-14-20(15-13-19)25-6-2)21(17-23(3)4)18-10-8-7-9-11-18/h7-15,21,24H,5-6,16-17H2,1-4H3/p+1
InChIKeyLVFVTRRIQKJDGL-UHFFFAOYSA-O
MW342.50 g/mol
LogP3.00
Rot. Bonds9

About [3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium

[3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium (PubChem CID 5189560) has the molecular formula C22H32NO2+ and a molecular weight of 342.50 g/mol. Its IUPAC name is [3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium.

Molecular Properties

Compound Name[3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium
PubChem CID5189560
Molecular FormulaC22H32NO2+
Molecular Weight342.50 g/mol
Exact Mass342.24
IUPAC Name[3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium
SMILESCCCC(O)(c1ccc(OCC)cc1)C(C[NH+](C)C)c1ccccc1
InChIInChI=1S/C22H31NO2/c1-5-16-22(24,19-12-14-20(15-13-19)25-6-2)21(17-23(3)4)18-10-8-7-9-11-18/h7-15,21,24H,5-6,16-17H2,1-4H3/p+1
InChIKeyLVFVTRRIQKJDGL-UHFFFAOYSA-O
XLogP3.00
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium with MolForge

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Related Compounds

(2R,3S)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
CID 40643792
(2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol
CID 40643748
1-(4-ethoxyphenyl)-1-phenylbutan-1-ol
CID 62786789
(2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol
CID 98213589
(2R,3R)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenylhexan-3-ol
CID 92697716
(2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol
CID 40643762
4-(4-ethoxyphenyl)heptan-4-ol
CID 114865928
(2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
CID 40643810
3-(4-methoxyphenyl)-1-morpholin-4-ium-4-yl-2-phenylhexan-3-ol
CID 4067318
[(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937578
4-(3-hydroxy-2-phenyl-1-piperidin-1-ylhexan-3-yl)phenol
CID 23607014
1-(4-ethoxyphenyl)-1,2-diphenyl-3-pyrrolidin-1-ylpropan-1-ol;hydrochloride
CID 24748034

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium?
The IUPAC name of [3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium (CID 5189560) is [3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium.
What is the SMILES notation for [3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium?
The canonical SMILES for [3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium is CCCC(O)(c1ccc(OCC)cc1)C(C[NH+](C)C)c1ccccc1.
What is the InChIKey of [3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium?
The InChIKey is LVFVTRRIQKJDGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31NO2/c1-5-16-22(24,19-12-14-20(15-13-19)25-6-2)21(17-23(3)4)18-10-8-7-9-11-18/h7-15,21,24H,5-6,16-17H2,1-4H3/p+1.
What are the key properties of [3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium?
[3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium has a molecular weight of 342.50 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethoxyphenyl)-3-hydroxy-2-phenylhexyl]-dimethylazanium is sourced from PubChem (CID 5189560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).