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

C19H32NO+ — CID 54447227

IUPACbenzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium
SMILESCC(C)C1CCC(C)(O)C([N+](C)(C)Cc2ccccc2)C1
InChIInChI=1S/C19H32NO/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/q+1
InChIKeyWSJKXBFMWUXFSA-UHFFFAOYSA-N
MW290.47 g/mol
LogP3.84
Rot. Bonds4

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

benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium (PubChem CID 54447227) has the molecular formula C19H32NO+ and a molecular weight of 290.47 g/mol. Its IUPAC name is benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium.

Molecular Properties

Compound Namebenzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium
PubChem CID54447227
Molecular FormulaC19H32NO+
Molecular Weight290.47 g/mol
Exact Mass290.25
IUPAC Namebenzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium
SMILESCC(C)C1CCC(C)(O)C([N+](C)(C)Cc2ccccc2)C1
InChIInChI=1S/C19H32NO/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/q+1
InChIKeyWSJKXBFMWUXFSA-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 53.84
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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Related Compounds

benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride
CID 159798773
(2,5-dimethylphenyl)methyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium chloride
CID 161459037
trans-(2R,4R)-1-methyl-4-propan-2-ylcyclohexane-1,2-diol
CID 54292427
(2-hydroperoxy-1-methyl-4-propan-2-ylcyclohexyl)benzene
CID 88847490
[(S)-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]-trimethylazanium
CID 100919752
trans-(1R,2S)-2-(dibenzylamino)-1-methylcyclobutan-1-ol
CID 137450440
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
[1-(benzylamino)-4-propan-2-ylcycloheptyl]methanol
CID 65090266
1-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-4-propan-2-ylcyclohexan-1-ol
CID 79125708
[(1S,2S)-2,5-di(propan-2-yl)cyclohexyl]methylbenzene
CID 158591556
2-(3-phenylpropyl)-4-propan-2-ylcyclohexan-1-ol
CID 55194345

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium?
The IUPAC name of benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium (CID 54447227) is benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium.
What is the SMILES notation for benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium?
The canonical SMILES for benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium is CC(C)C1CCC(C)(O)C([N+](C)(C)Cc2ccccc2)C1.
What is the InChIKey of benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium?
The InChIKey is WSJKXBFMWUXFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32NO/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/q+1.
What are the key properties of benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium?
benzyl-(2-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-dimethylazanium has a molecular weight of 290.47 g/mol, XLogP of 3.84, 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 is sourced from PubChem (CID 54447227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).