[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium

C17H28NO2+ — CID 7083191

IUPAC[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium
SMILESCOc1cccc([C@@]2(O)CCCC[C@H]2C[N+](C)(C)C)c1
InChIInChI=1S/C17H28NO2/c1-18(2,3)13-15-8-5-6-11-17(15,19)14-9-7-10-16(12-14)20-4/h7,9-10,12,15,19H,5-6,8,11,13H2,1-4H3/q+1/t15-,17-/m0/s1
InChIKeySLYSXENSZWSNSG-RDJZCZTQSA-N
MW278.42 g/mol
LogP2.78
Rot. Bonds4

About [(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium

[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium (PubChem CID 7083191) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is [(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium
PubChem CID7083191
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium
SMILESCOc1cccc([C@@]2(O)CCCC[C@H]2C[N+](C)(C)C)c1
InChIInChI=1S/C17H28NO2/c1-18(2,3)13-15-8-5-6-11-17(15,19)14-9-7-10-16(12-14)20-4/h7,9-10,12,15,19H,5-6,8,11,13H2,1-4H3/q+1/t15-,17-/m0/s1
InChIKeySLYSXENSZWSNSG-RDJZCZTQSA-N
XLogP2.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide
CID 163331114
1-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine oxide
CID 22016064
ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide
CID 44662031
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol
CID 68801883
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
2-tert-butyl-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 60794931
(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
CID 155890264
1-(3-methoxyphenyl)-2-[(2-phenylethylamino)methyl]cyclohexan-1-ol
CID 20534814
[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate
CID 139087722
cis-(1R,2R)-1-[3-(trideuteriomethoxy)phenyl]-2-[(trideuteriomethylamino)methyl]cyclohexan-1-ol
CID 59253436
trans-(1R,2S)-1-(3-methoxyphenyl)-2-methylcyclopentan-1-ol
CID 124509188

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium?
The IUPAC name of [(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium (CID 7083191) is [(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium.
What is the SMILES notation for [(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium?
The canonical SMILES for [(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium is COc1cccc([C@@]2(O)CCCC[C@H]2C[N+](C)(C)C)c1.
What is the InChIKey of [(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium?
The InChIKey is SLYSXENSZWSNSG-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H28NO2/c1-18(2,3)13-15-8-5-6-11-17(15,19)14-9-7-10-16(12-14)20-4/h7,9-10,12,15,19H,5-6,8,11,13H2,1-4H3/q+1/t15-,17-/m0/s1.
What are the key properties of [(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium?
[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium has a molecular weight of 278.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium is sourced from PubChem (CID 7083191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).