(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide

C24H34BrNO2 — CID 70351100

IUPAC(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide
SMILESCC(C)[N+]1(C)C2CCC1CC(OC(=O)C1CCCC=C1c1ccccc1)C2.[Br-]
InChIInChI=1S/C24H34NO2.BrH/c1-17(2)25(3)19-13-14-20(25)16-21(15-19)27-24(26)23-12-8-7-11-22(23)18-9-5-4-6-10-18;/h4-6,9-11,17,19-21,23H,7-8,12-16H2,1-3H3;1H/q+1;/p-1
InChIKeyGFEAFVBEBHLXOF-UHFFFAOYSA-M
MW448.45 g/mol
LogP1.97
Rot. Bonds4

About (8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide

(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide (PubChem CID 70351100) has the molecular formula C24H34BrNO2 and a molecular weight of 448.45 g/mol. Its IUPAC name is (8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide.

Molecular Properties

Compound Name(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide
PubChem CID70351100
Molecular FormulaC24H34BrNO2
Molecular Weight448.45 g/mol
Exact Mass447.18
IUPAC Name(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide
SMILESCC(C)[N+]1(C)C2CCC1CC(OC(=O)C1CCCC=C1c1ccccc1)C2.[Br-]
InChIInChI=1S/C24H34NO2.BrH/c1-17(2)25(3)19-13-14-20(25)16-21(15-19)27-24(26)23-12-8-7-11-22(23)18-9-5-4-6-10-18;/h4-6,9-11,17,19-21,23H,7-8,12-16H2,1-3H3;1H/q+1;/p-1
InChIKeyGFEAFVBEBHLXOF-UHFFFAOYSA-M
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.97
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-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
[(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
[(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
[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate
CID 139024535
[(1R,5S)-8-propan-2-yl-8-(trideuteriomethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate iodide
CID 71749524
cyclopentyl (3S)-1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
CID 97302045
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate
CID 3049458

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide?
The IUPAC name of (8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide (CID 70351100) is (8-methyl-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 (8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide?
The canonical SMILES for (8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide is CC(C)[N+]1(C)C2CCC1CC(OC(=O)C1CCCC=C1c1ccccc1)C2.[Br-].
What is the InChIKey of (8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide?
The InChIKey is GFEAFVBEBHLXOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34NO2.BrH/c1-17(2)25(3)19-13-14-20(25)16-21(15-19)27-24(26)23-12-8-7-11-22(23)18-9-5-4-6-10-18;/h4-6,9-11,17,19-21,23H,7-8,12-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide?
(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide has a molecular weight of 448.45 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide is sourced from PubChem (CID 70351100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).