1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol

C20H32NO+ — CID 22514

💊View drug profile → tricyclamol chloride
IUPAC1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
SMILESC[N+]1(CCC(O)(c2ccccc2)C2CCCCC2)CCCC1
InChIInChI=1S/C20H32NO/c1-21(15-8-9-16-21)17-14-20(22,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2,4-5,10-11,19,22H,3,6-9,12-17H2,1H3/q+1
InChIKeyFRBBPWXCRBHYJQ-UHFFFAOYSA-N
MW302.48 g/mol
LogP4.09
Rot. Bonds5

About 1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol

1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol (PubChem CID 22514) has the molecular formula C20H32NO+ and a molecular weight of 302.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
PubChem CID22514
Molecular FormulaC20H32NO+
Molecular Weight302.48 g/mol
Exact Mass302.25
IUPAC Name1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
SMILESC[N+]1(CCC(O)(c2ccccc2)C2CCCCC2)CCCC1
InChIInChI=1S/C20H32NO/c1-21(15-8-9-16-21)17-14-20(22,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2,4-5,10-11,19,22H,3,6-9,12-17H2,1H3/q+1
InChIKeyFRBBPWXCRBHYJQ-UHFFFAOYSA-N
XLogP4.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 54.09
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

1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 129318825
1,5-dicyclohexyl-1,5-diphenylpentane-1,5-diol
CID 10717043
1-cyclohexyl-4-(dimethylamino)-1-phenylbutan-1-ol
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1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide
CID 169441280
4-cyclohexyl-4-hydroxy-4-phenylbutanenitrile
CID 22155872
(1R)-1-cyclopentyl-1-phenylethane-1,2-diol;ethane
CID 142373793
1-cyclohexyl-2-(4-methyl-4-silylpiperazin-4-ium-1-yl)-1-phenylethanol
CID 123770807
1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;iodomethane
CID 21127105
(1S)-1-cyclopentyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrochloride
CID 46878511
(1S)-1-cyclohexyl-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
CID 139079570
4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide
CID 3088093
N,N-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide
CID 3030672

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol?
The IUPAC name of 1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol (CID 22514) is 1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol.
What is the SMILES notation for 1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol?
The canonical SMILES for 1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol is C[N+]1(CCC(O)(c2ccccc2)C2CCCCC2)CCCC1.
What is the InChIKey of 1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol?
The InChIKey is FRBBPWXCRBHYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32NO/c1-21(15-8-9-16-21)17-14-20(22,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2,4-5,10-11,19,22H,3,6-9,12-17H2,1H3/q+1.
What are the key properties of 1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol?
1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol has a molecular weight of 302.48 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol is sourced from PubChem (CID 22514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).