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

C24H34BrNO2 — CID 11744378

IUPAC[(1R,5S)-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)[C@@H]2CC[C@H]1CC(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/t19-,20+,21?,23?,25?;
InChIKeyGFEAFVBEBHLXOF-AZOSIYQUSA-M
MW448.45 g/mol
LogP1.97
Rot. Bonds4

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

[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide (PubChem CID 11744378) has the molecular formula C24H34BrNO2 and a molecular weight of 448.45 g/mol. Its IUPAC name is [(1R,5S)-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[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide
PubChem CID11744378
Molecular FormulaC24H34BrNO2
Molecular Weight448.45 g/mol
Exact Mass447.18
IUPAC Name[(1R,5S)-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)[C@@H]2CC[C@H]1CC(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/t19-,20+,21?,23?,25?;
InChIKeyGFEAFVBEBHLXOF-AZOSIYQUSA-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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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-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 [(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) is [(1R,5S)-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 [(1R,5S)-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 [(1R,5S)-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)[C@@H]2CC[C@H]1CC(OC(=O)C1CCCC=C1c1ccccc1)C2.[Br-].
What is the InChIKey of [(1R,5S)-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-AZOSIYQUSA-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/t19-,20+,21?,23?,25?;.
What are the key properties of [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide?
[(1R,5S)-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 [(1R,5S)-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 11744378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).