magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide

C91H132BrMgN3O10 — CID 159411374

IUPACmagnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide
SMILESC#CC#CC#CC.CC1CCOC1=O.CCN(CC)CC.COc1ccccc1N1CCN(CC[C@@](C)(C(=O)C2CCCCC2)c2ccccc2)CC1.C[C@@](CCO)(C(=O)C1CCCCC1)c1ccccc1.C[C@@]1(c2ccccc2)CCOC1=O.C[C@](CC=O)(C(=O)C1CCCCC1)c1ccccc1.[Br-].[H-].[H][H].[H][H].[H][H].[H][H].[Mg+2]
InChIInChI=1S/C28H38N2O2.C17H24O2.C17H22O2.C11H12O2.C7H4.C6H15N.C5H8O2.BrH.Mg.4H2.H/c1-28(24-13-7-4-8-14-24,27(31)23-11-5-3-6-12-23)17-18-29-19-21-30(22-20-29)25-15-9-10-16-26(25)32-2;2*1-17(12-13-18,15-10-6-3-7-11-15)16(19)14-8-4-2-5-9-14;1-11(7-8-13-10(11)12)9-5-3-2-4-6-9;1-3-5-7-6-4-2;1-4-7(5-2)6-3;1-4-2-3-7-5(4)6;;;;;;;/h4,7-10,13-16,23H,3,5-6,11-12,17-22H2,1-2H3;3,6-7,10-11,14,18H,2,4-5,8-9,12-13H2,1H3;3,6-7,10-11,13-14H,2,4-5,8-9,12H2,1H3;2-6H,7-8H2,1H3;1H,2H3;4-6H2,1-3H3;4H,2-3H2,1H3;1H;;4*1H;/q;;;;;;;;+2;;;;;-1/p-1/t28-;2*17-;11-;;;;;;;;;;/m1010........../s1
InChIKeyXQOYGANFXCKJSW-KPAMJJGFSA-M
MW1532.28 g/mol
LogP14.65
Rot. Bonds22

About magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide

magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide (PubChem CID 159411374) has the molecular formula C91H132BrMgN3O10 and a molecular weight of 1532.28 g/mol. Its IUPAC name is magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide.

Molecular Properties

Compound Namemagnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide
PubChem CID159411374
Molecular FormulaC91H132BrMgN3O10
Molecular Weight1532.28 g/mol
Exact Mass1529.89
IUPAC Namemagnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide
SMILESC#CC#CC#CC.CC1CCOC1=O.CCN(CC)CC.COc1ccccc1N1CCN(CC[C@@](C)(C(=O)C2CCCCC2)c2ccccc2)CC1.C[C@@](CCO)(C(=O)C1CCCCC1)c1ccccc1.C[C@@]1(c2ccccc2)CCOC1=O.C[C@](CC=O)(C(=O)C1CCCCC1)c1ccccc1.[Br-].[H-].[H][H].[H][H].[H][H].[H][H].[Mg+2]
InChIInChI=1S/C28H38N2O2.C17H24O2.C17H22O2.C11H12O2.C7H4.C6H15N.C5H8O2.BrH.Mg.4H2.H/c1-28(24-13-7-4-8-14-24,27(31)23-11-5-3-6-12-23)17-18-29-19-21-30(22-20-29)25-15-9-10-16-26(25)32-2;2*1-17(12-13-18,15-10-6-3-7-11-15)16(19)14-8-4-2-5-9-14;1-11(7-8-13-10(11)12)9-5-3-2-4-6-9;1-3-5-7-6-4-2;1-4-7(5-2)6-3;1-4-2-3-7-5(4)6;;;;;;;/h4,7-10,13-16,23H,3,5-6,11-12,17-22H2,1-2H3;3,6-7,10-11,14,18H,2,4-5,8-9,12-13H2,1H3;3,6-7,10-11,13-14H,2,4-5,8-9,12H2,1H3;2-6H,7-8H2,1H3;1H,2H3;4-6H2,1-3H3;4H,2-3H2,1H3;1H;;4*1H;/q;;;;;;;;+2;;;;;-1/p-1/t28-;2*17-;11-;;;;;;;;;;/m1010........../s1
InChIKeyXQOYGANFXCKJSW-KPAMJJGFSA-M
XLogP14.65
TPSA160.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.28
LogP ≤ 514.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide with MolForge

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Related Compounds

1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone
CID 159267880
1-cycloheptyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 15524030
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylcyclohexanecarboxamide
CID 139835093
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4122027
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclopentanecarboxamide
CID 10451105
N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 10325198
N-[1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide
CID 74440930
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(4-nitrophenyl)cyclohexanecarboxamide
CID 22458136
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylcyclohexanecarboxamide
CID 11798444
(2R)-N-benzyl-N-tert-butyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 9249415
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 10764762

Frequently Asked Questions

What is the IUPAC name of magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide?
The IUPAC name of magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide (CID 159411374) is magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide.
What is the SMILES notation for magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide?
The canonical SMILES for magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide is C#CC#CC#CC.CC1CCOC1=O.CCN(CC)CC.COc1ccccc1N1CCN(CC[C@@](C)(C(=O)C2CCCCC2)c2ccccc2)CC1.C[C@@](CCO)(C(=O)C1CCCCC1)c1ccccc1.C[C@@]1(c2ccccc2)CCOC1=O.C[C@](CC=O)(C(=O)C1CCCCC1)c1ccccc1.[Br-].[H-].[H][H].[H][H].[H][H].[H][H].[Mg+2].
What is the InChIKey of magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide?
The InChIKey is XQOYGANFXCKJSW-KPAMJJGFSA-M. The full InChI is InChI=1S/C28H38N2O2.C17H24O2.C17H22O2.C11H12O2.C7H4.C6H15N.C5H8O2.BrH.Mg.4H2.H/c1-28(24-13-7-4-8-14-24,27(31)23-11-5-3-6-12-23)17-18-29-19-21-30(22-20-29)25-15-9-10-16-26(25)32-2;2*1-17(12-13-18,15-10-6-3-7-11-15)16(19)14-8-4-2-5-9-14;1-11(7-8-13-10(11)12)9-5-3-2-4-6-9;1-3-5-7-6-4-2;1-4-7(5-2)6-3;1-4-2-3-7-5(4)6;;;;;;;/h4,7-10,13-16,23H,3,5-6,11-12,17-22H2,1-2H3;3,6-7,10-11,14,18H,2,4-5,8-9,12-13H2,1H3;3,6-7,10-11,13-14H,2,4-5,8-9,12H2,1H3;2-6H,7-8H2,1H3;1H,2H3;4-6H2,1-3H3;4H,2-3H2,1H3;1H;;4*1H;/q;;;;;;;;+2;;;;;-1/p-1/t28-;2*17-;11-;;;;;;;;;;/m1010........../s1.
What are the key properties of magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide?
magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide has a molecular weight of 1532.28 g/mol, XLogP of 14.65, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(2S)-1-cyclohexyl-4-hydroxy-2-methyl-2-phenylbutan-1-one;(2R)-1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;(3R)-4-cyclohexyl-3-methyl-4-oxo-3-phenylbutanal;N,N-diethylethanamine;hepta-1,3,5-triyne;hydride;3-methyloxolan-2-one;(3S)-3-methyl-3-phenyloxolan-2-one;molecular hydrogen;bromide is sourced from PubChem (CID 159411374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).