[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C30H39NO5 — CID 25182131

IUPAC[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.COc1cccc([C@]2(O)CCCC[C@H]2C[NH+](C)C)c1
InChIInChI=1S/C16H25NO2.C14H14O3/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;3-9H,1-2H3,(H,15,16)/t14-,16+;9-/m00/s1
InChIKeyFSHNPWAHYMOELM-UVVZYZSKSA-N
MW493.64 g/mol
LogP2.92
Rot. Bonds7

About [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 25182131) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID25182131
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.COc1cccc([C@]2(O)CCCC[C@H]2C[NH+](C)C)c1
InChIInChI=1S/C16H25NO2.C14H14O3/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;3-9H,1-2H3,(H,15,16)/t14-,16+;9-/m00/s1
InChIKeyFSHNPWAHYMOELM-UVVZYZSKSA-N
XLogP2.92
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate
CID 139087722
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
ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide
CID 44662031
[3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 69367890
[(1R,2R)-2-hydroxy-2-(3-hydroxyphenyl)cyclohexyl]methyl-dimethylazanium chloride
CID 122174016
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
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate
CID 10294357
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;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 25182131) is [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.COc1cccc([C@]2(O)CCCC[C@H]2C[NH+](C)C)c1.
What is the InChIKey of [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is FSHNPWAHYMOELM-UVVZYZSKSA-N. The full InChI is InChI=1S/C16H25NO2.C14H14O3/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;3-9H,1-2H3,(H,15,16)/t14-,16+;9-/m00/s1.
What are the key properties of [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 493.64 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 25182131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).