benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride

C19H32ClNO — CID 159798773

IUPACbenzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride
SMILESCC(C)C1CCC(C)(O)C([N+](C)(C)Cc2ccccc2)C1.[Cl-]
InChIInChI=1S/C19H32NO.ClH/c1-15(2)17-11-12-19(3,21)18(13-17)20(4,5)14-16-9-7-6-8-10-16;/h6-10,15,17-18,21H,11-14H2,1-5H3;1H/q+1;/p-1
InChIKeyNJMZADWIAIIISM-UHFFFAOYSA-M
MW325.92 g/mol
LogP0.84
Rot. Bonds4

About benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride

benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride (PubChem CID 159798773) has the molecular formula C19H32ClNO and a molecular weight of 325.92 g/mol. Its IUPAC name is benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride
PubChem CID159798773
Molecular FormulaC19H32ClNO
Molecular Weight325.92 g/mol
Exact Mass325.22
IUPAC Namebenzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride
SMILESCC(C)C1CCC(C)(O)C([N+](C)(C)Cc2ccccc2)C1.[Cl-]
InChIInChI=1S/C19H32NO.ClH/c1-15(2)17-11-12-19(3,21)18(13-17)20(4,5)14-16-9-7-6-8-10-16;/h6-10,15,17-18,21H,11-14H2,1-5H3;1H/q+1;/p-1
InChIKeyNJMZADWIAIIISM-UHFFFAOYSA-M
XLogP0.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.92
LogP ≤ 50.84
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 benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride?
The IUPAC name of benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride (CID 159798773) is benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride.
What is the SMILES notation for benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride?
The canonical SMILES for benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride is CC(C)C1CCC(C)(O)C([N+](C)(C)Cc2ccccc2)C1.[Cl-].
What is the InChIKey of benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride?
The InChIKey is NJMZADWIAIIISM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32NO.ClH/c1-15(2)17-11-12-19(3,21)18(13-17)20(4,5)14-16-9-7-6-8-10-16;/h6-10,15,17-18,21H,11-14H2,1-5H3;1H/q+1;/p-1.
What are the key properties of benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride?
benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride has a molecular weight of 325.92 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride is sourced from PubChem (CID 159798773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).