(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium

C21H36NO+ — CID 169447341

IUPAC(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium
SMILES[2H]C([2H])([2H])C([2H])([2H])[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1/i1D3,4D2
InChIKeyNPRHVSBSZMAEIN-SGEUAGPISA-N
MW323.56 g/mol
LogP4.72
Rot. Bonds9

About (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium

(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium (PubChem CID 169447341) has the molecular formula C21H36NO+ and a molecular weight of 323.56 g/mol. Its IUPAC name is (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium.

Molecular Properties

Compound Name(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium
PubChem CID169447341
Molecular FormulaC21H36NO+
Molecular Weight323.56 g/mol
Exact Mass323.31
IUPAC Name(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium
SMILES[2H]C([2H])([2H])C([2H])([2H])[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1/i1D3,4D2
InChIKeyNPRHVSBSZMAEIN-SGEUAGPISA-N
XLogP4.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.56
LogP ≤ 54.72
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

1,5-dicyclohexyl-1,5-diphenylpentane-1,5-diol
CID 10717043
1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 22514
1-cyclohexyl-4-(dimethylamino)-1-phenylbutan-1-ol
CID 19816197
(1S)-1-cyclohexyl-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
CID 139079570
4-cyclohexyl-4-hydroxy-4-phenylbutanenitrile
CID 22155872
(1R)-1-cyclopentyl-1-phenylethane-1,2-diol;ethane
CID 142373793
1-cyclohexyl-3-(1-oxidopyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 129318825
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
3-(3-aminopropylamino)-1-cyclohexyl-1-phenylpropan-1-ol
CID 22155909
ethyl 3-cyclohexyl-3-hydroxy-3-phenylpropanoate
CID 12565684
(1R)-1-cyclopentyl-1-phenylethanol;sulfane
CID 158992083

Frequently Asked Questions

What is the IUPAC name of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium?
The IUPAC name of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium (CID 169447341) is (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium.
What is the SMILES notation for (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium?
The canonical SMILES for (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium is [2H]C([2H])([2H])C([2H])([2H])[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium?
The InChIKey is NPRHVSBSZMAEIN-SGEUAGPISA-N. The full InChI is InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1/i1D3,4D2.
What are the key properties of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium?
(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium has a molecular weight of 323.56 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-diethyl-(1,1,2,2,2-pentadeuterioethyl)azanium is sourced from PubChem (CID 169447341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).