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

C19H29NO2 — CID 129318825

IUPAC1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
SMILES[O-][N+]1(CCC(O)(c2ccccc2)C2CCCCC2)CCCC1
InChIInChI=1S/C19H29NO2/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20(22)14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
InChIKeyCQGTUZYQNGOLHS-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.95
Rot. Bonds5

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

1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol (PubChem CID 129318825) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
PubChem CID129318825
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
SMILES[O-][N+]1(CCC(O)(c2ccccc2)C2CCCCC2)CCCC1
InChIInChI=1S/C19H29NO2/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20(22)14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
InChIKeyCQGTUZYQNGOLHS-UHFFFAOYSA-N
XLogP3.95
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 22514
1,5-dicyclohexyl-1,5-diphenylpentane-1,5-diol
CID 10717043
1-cyclohexyl-4-(dimethylamino)-1-phenylbutan-1-ol
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4-cyclohexyl-4-hydroxy-4-phenylbutanenitrile
CID 22155872
(1S)-1-cyclohexyl-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
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(1S)-1-cyclopentyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrochloride
CID 46878511
(1R)-1-cyclopentyl-1-phenylethane-1,2-diol;ethane
CID 142373793
1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;iodomethane
CID 21127105
3-(3-aminopropylamino)-1-cyclohexyl-1-phenylpropan-1-ol
CID 22155909
1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol iodide
CID 169441280
1-cyclohexyl-2-(4-methyl-4-silylpiperazin-4-ium-1-yl)-1-phenylethanol
CID 123770807
1-cyclohexyl-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol
CID 156850348

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol?
The IUPAC name of 1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol (CID 129318825) is 1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol.
What is the SMILES notation for 1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol?
The canonical SMILES for 1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol is [O-][N+]1(CCC(O)(c2ccccc2)C2CCCCC2)CCCC1.
What is the InChIKey of 1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol?
The InChIKey is CQGTUZYQNGOLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20(22)14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2.
What are the key properties of 1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol?
1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol has a molecular weight of 303.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol is sourced from PubChem (CID 129318825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).