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

C28H37F3NO2+ — CID 101452133

IUPACdimethyl-[2-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium
SMILESCC(Cc1ccccc1)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+](C)(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H37F3NO2/c1-20-13-14-25(21(2)16-22-9-6-5-7-10-22)26(15-20)34-27(33)19-32(3,4)18-23-11-8-12-24(17-23)28(29,30)31/h5-12,17,20-21,25-26H,13-16,18-19H2,1-4H3/q+1/t20-,21?,25+,26-/m1/s1
InChIKeyQUUNKLPHQQMHLJ-SOXKIKAFSA-N
MW476.60 g/mol
LogP6.51
Rot. Bonds8

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

dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 101452133) 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-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID101452133
Molecular FormulaC28H37F3NO2+
Molecular Weight476.60 g/mol
Exact Mass476.28
IUPAC Namedimethyl-[2-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium
SMILESCC(Cc1ccccc1)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+](C)(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H37F3NO2/c1-20-13-14-25(21(2)16-22-9-6-5-7-10-22)26(15-20)34-27(33)19-32(3,4)18-23-11-8-12-24(17-23)28(29,30)31/h5-12,17,20-21,25-26H,13-16,18-19H2,1-4H3/q+1/t20-,21?,25+,26-/m1/s1
InChIKeyQUUNKLPHQQMHLJ-SOXKIKAFSA-N
XLogP6.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 56.51
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-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium (CID 101452133) is dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(1-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-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium is CC(Cc1ccccc1)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+](C)(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is QUUNKLPHQQMHLJ-SOXKIKAFSA-N. The full InChI is InChI=1S/C28H37F3NO2/c1-20-13-14-25(21(2)16-22-9-6-5-7-10-22)26(15-20)34-27(33)19-32(3,4)18-23-11-8-12-24(17-23)28(29,30)31/h5-12,17,20-21,25-26H,13-16,18-19H2,1-4H3/q+1/t20-,21?,25+,26-/m1/s1.
What are the key properties of dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium?
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 476.60 g/mol, XLogP of 6.51, 8 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-(1-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 101452133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).