[(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium

C21H36NO+ — CID 6604470

IUPAC[(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC[C@](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/t21-/m0/s1
InChIKeyNPRHVSBSZMAEIN-NRFANRHFSA-N
MW318.52 g/mol
LogP4.72
Rot. Bonds8

About [(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium

[(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium (PubChem CID 6604470) has the molecular formula C21H36NO+ and a molecular weight of 318.52 g/mol. Its IUPAC name is [(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium.

Molecular Properties

Compound Name[(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium
PubChem CID6604470
Molecular FormulaC21H36NO+
Molecular Weight318.52 g/mol
Exact Mass318.28
IUPAC Name[(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC[C@](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/t21-/m0/s1
InChIKeyNPRHVSBSZMAEIN-NRFANRHFSA-N
XLogP4.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.52
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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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium?
The IUPAC name of [(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium (CID 6604470) is [(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium.
What is the SMILES notation for [(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium?
The canonical SMILES for [(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium is CC[N+](CC)(CC)CC[C@](O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of [(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium?
The InChIKey is NPRHVSBSZMAEIN-NRFANRHFSA-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/t21-/m0/s1.
What are the key properties of [(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium?
[(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium has a molecular weight of 318.52 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium is sourced from PubChem (CID 6604470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).