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

C28H37F3NO2+ — CID 24749779

IUPACdimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium
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
InChIInChI=1S/C28H37F3NO2/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/q+1/t20-,24-,25-/m1/s1
InChIKeyZEJNNOQWYPILOL-NIJXNBFTSA-N
MW476.60 g/mol
LogP6.61
Rot. Bonds7

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

dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 24749779) has the molecular formula C28H37F3NO2+ and a molecular weight of 476.60 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.

Molecular Properties

Compound Namedimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID24749779
Molecular FormulaC28H37F3NO2+
Molecular Weight476.60 g/mol
Exact Mass476.28
IUPAC Namedimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium
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
InChIInChI=1S/C28H37F3NO2/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/q+1/t20-,24-,25-/m1/s1
InChIKeyZEJNNOQWYPILOL-NIJXNBFTSA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 56.61
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?
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 (CID 24749779) is dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium.
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?
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 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.
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?
The InChIKey is ZEJNNOQWYPILOL-NIJXNBFTSA-N. The full InChI is InChI=1S/C28H37F3NO2/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/q+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?
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 476.60 g/mol, XLogP of 6.61, 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 is sourced from PubChem (CID 24749779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).