dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide

C28H37BrF3NO2 — CID 24749778

IUPACdimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C[N+](C)(C)Cc2cccc(C(F)(F)F)c2)C1.[Br-]
InChIInChI=1S/C28H37F3NO2.BrH/c1-20-14-15-24(27(2,3)22-11-7-6-8-12-22)25(16-20)34-26(33)19-32(4,5)18-21-10-9-13-23(17-21)28(29,30)31;/h6-13,17,20,24-25H,14-16,18-19H2,1-5H3;1H/q+1;/p-1/t20-,24-,25-;/m1./s1
InChIKeyRZRYMHDBRRBKEY-OKZBHSMUSA-M
MW556.51 g/mol
LogP3.61
Rot. Bonds7

About dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide

dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide (PubChem CID 24749778) has the molecular formula C28H37BrF3NO2 and a molecular weight of 556.51 g/mol. Its IUPAC name is dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide.

Molecular Properties

Compound Namedimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide
PubChem CID24749778
Molecular FormulaC28H37BrF3NO2
Molecular Weight556.51 g/mol
Exact Mass555.20
IUPAC Namedimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C[N+](C)(C)Cc2cccc(C(F)(F)F)c2)C1.[Br-]
InChIInChI=1S/C28H37F3NO2.BrH/c1-20-14-15-24(27(2,3)22-11-7-6-8-12-22)25(16-20)34-26(33)19-32(4,5)18-21-10-9-13-23(17-21)28(29,30)31;/h6-13,17,20,24-25H,14-16,18-19H2,1-5H3;1H/q+1;/p-1/t20-,24-,25-;/m1./s1
InChIKeyRZRYMHDBRRBKEY-OKZBHSMUSA-M
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide?
The IUPAC name of dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide (CID 24749778) is dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide.
What is the SMILES notation for dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide?
The canonical SMILES for dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C[N+](C)(C)Cc2cccc(C(F)(F)F)c2)C1.[Br-].
What is the InChIKey of dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide?
The InChIKey is RZRYMHDBRRBKEY-OKZBHSMUSA-M. The full InChI is InChI=1S/C28H37F3NO2.BrH/c1-20-14-15-24(27(2,3)22-11-7-6-8-12-22)25(16-20)34-26(33)19-32(4,5)18-21-10-9-13-23(17-21)28(29,30)31;/h6-13,17,20,24-25H,14-16,18-19H2,1-5H3;1H/q+1;/p-1/t20-,24-,25-;/m1./s1.
What are the key properties of dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide?
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide has a molecular weight of 556.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium bromide is sourced from PubChem (CID 24749778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).