(4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide

C27H35BrN2O2 — CID 134884402

IUPAC(4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide
SMILESC[C@@H]1CC[C@@H]([C@H](C)c2ccccc2)[C@H](OC(=O)C[N+](C)(C)Cc2ccc(C#N)cc2)C1.[Br-]
InChIInChI=1S/C27H35N2O2.BrH/c1-20-10-15-25(21(2)24-8-6-5-7-9-24)26(16-20)31-27(30)19-29(3,4)18-23-13-11-22(17-28)12-14-23;/h5-9,11-14,20-21,25-26H,10,15-16,18-19H2,1-4H3;1H/q+1;/p-1/t20-,21-,25+,26-;/m1./s1
InChIKeyWMVXIIKWWHKUTD-FFLKFRIXSA-M
MW499.49 g/mol
LogP2.29
Rot. Bonds7

About (4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide

(4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide (PubChem CID 134884402) has the molecular formula C27H35BrN2O2 and a molecular weight of 499.49 g/mol. Its IUPAC name is (4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide.

Molecular Properties

Compound Name(4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide
PubChem CID134884402
Molecular FormulaC27H35BrN2O2
Molecular Weight499.49 g/mol
Exact Mass498.19
IUPAC Name(4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide
SMILESC[C@@H]1CC[C@@H]([C@H](C)c2ccccc2)[C@H](OC(=O)C[N+](C)(C)Cc2ccc(C#N)cc2)C1.[Br-]
InChIInChI=1S/C27H35N2O2.BrH/c1-20-10-15-25(21(2)24-8-6-5-7-9-24)26(16-20)31-27(30)19-29(3,4)18-23-13-11-22(17-28)12-14-23;/h5-9,11-14,20-21,25-26H,10,15-16,18-19H2,1-4H3;1H/q+1;/p-1/t20-,21-,25+,26-;/m1./s1
InChIKeyWMVXIIKWWHKUTD-FFLKFRIXSA-M
XLogP2.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide
CID 134884277
[(1S,2R)-3-[benzyl(methyl)amino]-1-cyano-2-phenylpropyl] acetate
CID 12189631
[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2R)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate
CID 134926213
[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate
CID 134927344
ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylhexanoate
CID 162413275
ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate
CID 162413278
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide
CID 24749778
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium
CID 24749779
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium
CID 101452133
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 134884278
[(1S,2S)-1-cyano-2-(dibenzylamino)-3-phenylpropyl] acetate
CID 9865623
(5-Methyl-2-propan-2-ylcyclohexyl) 2-(benzylamino)acetate
CID 19362168

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide?
The IUPAC name of (4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide (CID 134884402) is (4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide.
What is the SMILES notation for (4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide?
The canonical SMILES for (4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide is C[C@@H]1CC[C@@H]([C@H](C)c2ccccc2)[C@H](OC(=O)C[N+](C)(C)Cc2ccc(C#N)cc2)C1.[Br-].
What is the InChIKey of (4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide?
The InChIKey is WMVXIIKWWHKUTD-FFLKFRIXSA-M. The full InChI is InChI=1S/C27H35N2O2.BrH/c1-20-10-15-25(21(2)24-8-6-5-7-9-24)26(16-20)31-27(30)19-29(3,4)18-23-13-11-22(17-28)12-14-23;/h5-9,11-14,20-21,25-26H,10,15-16,18-19H2,1-4H3;1H/q+1;/p-1/t20-,21-,25+,26-;/m1./s1.
What are the key properties of (4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide?
(4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide has a molecular weight of 499.49 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide is sourced from PubChem (CID 134884402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).