[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate

C23H31NO4 — CID 139087722

IUPAC[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate
SMILESCOc1cccc([C@]2(O)CCCC[C@H]2C[NH+](C)C)c1.O=C([O-])c1ccccc1
InChIInChI=1S/C16H25NO2.C7H6O2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;8-7(9)6-4-2-1-3-5-6/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1-5H,(H,8,9)/t14-,16+;/m0./s1
InChIKeyJOPCKAILJXFQLJ-KUARMEPBSA-N
MW385.50 g/mol
LogP1.27
Rot. Bonds5

About [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate

[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate (PubChem CID 139087722) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate.

Molecular Properties

Compound Name[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate
PubChem CID139087722
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate
SMILESCOc1cccc([C@]2(O)CCCC[C@H]2C[NH+](C)C)c1.O=C([O-])c1ccccc1
InChIInChI=1S/C16H25NO2.C7H6O2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;8-7(9)6-4-2-1-3-5-6/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1-5H,(H,8,9)/t14-,16+;/m0./s1
InChIKeyJOPCKAILJXFQLJ-KUARMEPBSA-N
XLogP1.27
TPSA74.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 25182131
1-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine oxide
CID 22016064
[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium
CID 7083191
[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide
CID 163331114
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
[(1R,2R)-2-hydroxy-2-(3-hydroxyphenyl)cyclohexyl]methyl-dimethylazanium chloride
CID 122174016
(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
CID 155890264
ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide
CID 44662031
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
1-(3-methoxyphenyl)-2-[(2-phenylethylamino)methyl]cyclohexan-1-ol
CID 20534814
2-tert-butyl-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 60794931

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate?
The IUPAC name of [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate (CID 139087722) is [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate.
What is the SMILES notation for [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate?
The canonical SMILES for [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate is COc1cccc([C@]2(O)CCCC[C@H]2C[NH+](C)C)c1.O=C([O-])c1ccccc1.
What is the InChIKey of [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate?
The InChIKey is JOPCKAILJXFQLJ-KUARMEPBSA-N. The full InChI is InChI=1S/C16H25NO2.C7H6O2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;8-7(9)6-4-2-1-3-5-6/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1-5H,(H,8,9)/t14-,16+;/m0./s1.
What are the key properties of [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate?
[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate has a molecular weight of 385.50 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate is sourced from PubChem (CID 139087722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).