(2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride

C21H36ClNO — CID 161459037

IUPAC(2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride
SMILESCc1ccc(C)c(C[N+](C)(C)C2CC(C(C)C)CCC2(C)O)c1.[Cl-]
InChIInChI=1S/C21H36NO.ClH/c1-15(2)18-10-11-21(5,23)20(13-18)22(6,7)14-19-12-16(3)8-9-17(19)4;/h8-9,12,15,18,20,23H,10-11,13-14H2,1-7H3;1H/q+1;/p-1
InChIKeyWBOAEAPAHNWTHP-UHFFFAOYSA-M
MW353.98 g/mol
LogP1.46
Rot. Bonds4

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

(2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride (PubChem CID 161459037) has the molecular formula C21H36ClNO and a molecular weight of 353.98 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride
PubChem CID161459037
Molecular FormulaC21H36ClNO
Molecular Weight353.98 g/mol
Exact Mass353.25
IUPAC Name(2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride
SMILESCc1ccc(C)c(C[N+](C)(C)C2CC(C(C)C)CCC2(C)O)c1.[Cl-]
InChIInChI=1S/C21H36NO.ClH/c1-15(2)18-10-11-21(5,23)20(13-18)22(6,7)14-19-12-16(3)8-9-17(19)4;/h8-9,12,15,18,20,23H,10-11,13-14H2,1-7H3;1H/q+1;/p-1
InChIKeyWBOAEAPAHNWTHP-UHFFFAOYSA-M
XLogP1.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.98
LogP ≤ 51.46
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 (2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride?
The IUPAC name of (2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride (CID 161459037) is (2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride.
What is the SMILES notation for (2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride?
The canonical SMILES for (2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride is Cc1ccc(C)c(C[N+](C)(C)C2CC(C(C)C)CCC2(C)O)c1.[Cl-].
What is the InChIKey of (2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride?
The InChIKey is WBOAEAPAHNWTHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36NO.ClH/c1-15(2)18-10-11-21(5,23)20(13-18)22(6,7)14-19-12-16(3)8-9-17(19)4;/h8-9,12,15,18,20,23H,10-11,13-14H2,1-7H3;1H/q+1;/p-1.
What are the key properties of (2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride?
(2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride has a molecular weight of 353.98 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride is sourced from PubChem (CID 161459037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).