[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate

C24H34NO2+ — CID 10435870

IUPAC[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
SMILESCCC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCCC=C1c1ccccc1)C2
InChIInChI=1S/C24H34NO2/c1-3-15-25(2)19-13-14-20(25)17-21(16-19)27-24(26)23-12-8-7-11-22(23)18-9-5-4-6-10-18/h4-6,9-11,19-21,23H,3,7-8,12-17H2,1-2H3/q+1/t19-,20+,21?,23?,25?
InChIKeyBZIQSISSUQEFCL-LTABOZGPSA-N
MW368.54 g/mol
LogP4.96
Rot. Bonds5

About [(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate

[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 10435870) has the molecular formula C24H34NO2+ and a molecular weight of 368.54 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
PubChem CID10435870
Molecular FormulaC24H34NO2+
Molecular Weight368.54 g/mol
Exact Mass368.26
IUPAC Name[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
SMILESCCC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCCC=C1c1ccccc1)C2
InChIInChI=1S/C24H34NO2/c1-3-15-25(2)19-13-14-20(25)17-21(16-19)27-24(26)23-12-8-7-11-22(23)18-9-5-4-6-10-18/h4-6,9-11,19-21,23H,3,7-8,12-17H2,1-2H3/q+1/t19-,20+,21?,23?,25?
InChIKeyBZIQSISSUQEFCL-LTABOZGPSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.96
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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Related Compounds

[(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide
CID 10481402
(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide
CID 70351100
[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide
CID 11744378
(8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate
CID 70350870
[(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide
CID 10004524
[(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
CID 10066671
(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
CID 22106
cyclopentyl (3S)-1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
CID 97302045
(8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide
CID 3057540
[(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate
CID 10481959
(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 3057552
(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate
CID 70350890

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of [(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate (CID 10435870) is [(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for [(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate is CCC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCCC=C1c1ccccc1)C2.
What is the InChIKey of [(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is BZIQSISSUQEFCL-LTABOZGPSA-N. The full InChI is InChI=1S/C24H34NO2/c1-3-15-25(2)19-13-14-20(25)17-21(16-19)27-24(26)23-12-8-7-11-22(23)18-9-5-4-6-10-18/h4-6,9-11,19-21,23H,3,7-8,12-17H2,1-2H3/q+1/t19-,20+,21?,23?,25?.
What are the key properties of [(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate?
[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 368.54 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 10435870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).