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

C25H36BrNO2 — CID 10004524

IUPAC[(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide
SMILESCC[N+]1(C(C)C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCCC=C1c1ccccc1)C2.[Br-]
InChIInChI=1S/C25H36NO2.BrH/c1-4-26(18(2)3)20-14-15-21(26)17-22(16-20)28-25(27)24-13-9-8-12-23(24)19-10-6-5-7-11-19;/h5-7,10-12,18,20-22,24H,4,8-9,13-17H2,1-3H3;1H/q+1;/p-1/t20-,21+,22?,24?,26?;
InChIKeyGEYOZBOJTBAYGW-HYDGRJICSA-M
MW462.47 g/mol
LogP2.36
Rot. Bonds5

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

[(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide (PubChem CID 10004524) has the molecular formula C25H36BrNO2 and a molecular weight of 462.47 g/mol. Its IUPAC name is [(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide.

Molecular Properties

Compound Name[(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide
PubChem CID10004524
Molecular FormulaC25H36BrNO2
Molecular Weight462.47 g/mol
Exact Mass461.19
IUPAC Name[(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide
SMILESCC[N+]1(C(C)C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCCC=C1c1ccccc1)C2.[Br-]
InChIInChI=1S/C25H36NO2.BrH/c1-4-26(18(2)3)20-14-15-21(26)17-22(16-20)28-25(27)24-13-9-8-12-23(24)19-10-6-5-7-11-19;/h5-7,10-12,18,20-22,24H,4,8-9,13-17H2,1-3H3;1H/q+1;/p-1/t20-,21+,22?,24?,26?;
InChIKeyGEYOZBOJTBAYGW-HYDGRJICSA-M
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.36
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

(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-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
CID 10435870
[(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide
CID 10481402
[(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
CID 10066671
[(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate
CID 10481959
(8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate
CID 70350868
cyclopentyl (3S)-1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
CID 97302045
[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrochloride
CID 173095706
[(5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrate
CID 165412479
(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-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide?
The IUPAC name of [(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) is [(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide.
What is the SMILES notation for [(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide?
The canonical SMILES for [(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide is CC[N+]1(C(C)C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCCC=C1c1ccccc1)C2.[Br-].
What is the InChIKey of [(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide?
The InChIKey is GEYOZBOJTBAYGW-HYDGRJICSA-M. The full InChI is InChI=1S/C25H36NO2.BrH/c1-4-26(18(2)3)20-14-15-21(26)17-22(16-20)28-25(27)24-13-9-8-12-23(24)19-10-6-5-7-11-19;/h5-7,10-12,18,20-22,24H,4,8-9,13-17H2,1-3H3;1H/q+1;/p-1/t20-,21+,22?,24?,26?;.
What are the key properties of [(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide?
[(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide has a molecular weight of 462.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide is sourced from PubChem (CID 10004524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).