(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride

C21H36ClNO — CID 20298

IUPAC(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride
SMILESCC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Cl-]
InChIInChI=1S/C21H36NO.ClH/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;1H/q+1;/p-1
InChIKeyXJGONMZLEDGBRM-UHFFFAOYSA-M
MW353.98 g/mol
LogP1.73
Rot. Bonds8

About (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride

(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride (PubChem CID 20298) has the molecular formula C21H36ClNO and a molecular weight of 353.98 g/mol. Its IUPAC name is (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride.

Molecular Properties

Compound Name(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride
PubChem CID20298
Molecular FormulaC21H36ClNO
Molecular Weight353.98 g/mol
Exact Mass353.25
IUPAC Name(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride
SMILESCC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Cl-]
InChIInChI=1S/C21H36NO.ClH/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;1H/q+1;/p-1
InChIKeyXJGONMZLEDGBRM-UHFFFAOYSA-M
XLogP1.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.98
LogP ≤ 51.73
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 (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride?
The IUPAC name of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride (CID 20298) is (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride.
What is the SMILES notation for (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride?
The canonical SMILES for (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride is CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Cl-].
What is the InChIKey of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride?
The InChIKey is XJGONMZLEDGBRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36NO.ClH/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;1H/q+1;/p-1.
What are the key properties of (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride?
(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium chloride has a molecular weight of 353.98 g/mol, XLogP of 1.73, 8 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)-triethylazanium chloride is sourced from PubChem (CID 20298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).