(1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol

C16H26NO+ — CID 101381465

IUPAC(1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol
SMILESC[C@@H]1CCC[C@@H](C)[N+]1(C)C[C@@H](O)c1ccccc1
InChIInChI=1S/C16H26NO/c1-13-8-7-9-14(2)17(13,3)12-16(18)15-10-5-4-6-11-15/h4-6,10-11,13-14,16,18H,7-9,12H2,1-3H3/q+1/t13-,14-,16-/m1/s1
InChIKeyAQEAKGHPZMXIMN-IIAWOOMASA-N
MW248.39 g/mol
LogP3.13
Rot. Bonds3

About (1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol

(1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol (PubChem CID 101381465) has the molecular formula C16H26NO+ and a molecular weight of 248.39 g/mol. Its IUPAC name is (1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol
PubChem CID101381465
Molecular FormulaC16H26NO+
Molecular Weight248.39 g/mol
Exact Mass248.20
IUPAC Name(1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol
SMILESC[C@@H]1CCC[C@@H](C)[N+]1(C)C[C@@H](O)c1ccccc1
InChIInChI=1S/C16H26NO/c1-13-8-7-9-14(2)17(13,3)12-16(18)15-10-5-4-6-11-15/h4-6,10-11,13-14,16,18H,7-9,12H2,1-3H3/q+1/t13-,14-,16-/m1/s1
InChIKeyAQEAKGHPZMXIMN-IIAWOOMASA-N
XLogP3.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.13
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

(1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol
CID 102411358
2-cyclopentyl-1-phenylethanol
CID 15629098
(R)-cyclopentyl(phenyl)methanol
CID 38988779
(S)-cyclopentyl(phenyl)methanol
CID 36691435
2-(dicyclohexylamino)-1-phenylethanol
CID 10946557
(R)-cycloheptyl(phenyl)methanol
CID 94502427
2-cyclobutyl-2-phenylethanamine;hydrochloride
CID 155858547
2-amino-1-phenylethanol;ethane
CID 91425169
(1S,2R)-2-deuterio-1-phenylpropan-1-ol
CID 175690859
2-[[(1R)-1-cyclohexylethyl]amino]-1-phenylethanol
CID 81386513
(1S,5R)-1-cyclohexyl-5-phenylpentane-1,5-diol
CID 46915097
2-[methyl-(1-methylpiperidin-3-yl)amino]-1-phenylethanol
CID 62547685

Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol?
The IUPAC name of (1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol (CID 101381465) is (1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol.
What is the SMILES notation for (1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol?
The canonical SMILES for (1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol is C[C@@H]1CCC[C@@H](C)[N+]1(C)C[C@@H](O)c1ccccc1.
What is the InChIKey of (1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol?
The InChIKey is AQEAKGHPZMXIMN-IIAWOOMASA-N. The full InChI is InChI=1S/C16H26NO/c1-13-8-7-9-14(2)17(13,3)12-16(18)15-10-5-4-6-11-15/h4-6,10-11,13-14,16,18H,7-9,12H2,1-3H3/q+1/t13-,14-,16-/m1/s1.
What are the key properties of (1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol?
(1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol has a molecular weight of 248.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol is sourced from PubChem (CID 101381465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).