3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide

C25H31BrN2 — CID 68859719

IUPAC3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
SMILESCC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C25H31N2.BrH/c1-3-27(2)23-14-15-24(27)17-20(16-23)18-25(19-26,21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,20,23-24H,3,14-18H2,1-2H3;1H/q+1;/p-1/t20?,23-,24+,27?;
InChIKeyOOJGLCRHZYMYKE-OHUBXKMSSA-M
MW439.44 g/mol
LogP2.30
Rot. Bonds5

About 3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide

3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (PubChem CID 68859719) has the molecular formula C25H31BrN2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide.

Molecular Properties

Compound Name3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
PubChem CID68859719
Molecular FormulaC25H31BrN2
Molecular Weight439.44 g/mol
Exact Mass438.17
IUPAC Name3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
SMILESCC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C25H31N2.BrH/c1-3-27(2)23-14-15-24(27)17-20(16-23)18-25(19-26,21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,20,23-24H,3,14-18H2,1-2H3;1H/q+1;/p-1/t20?,23-,24+,27?;
InChIKeyOOJGLCRHZYMYKE-OHUBXKMSSA-M
XLogP2.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The IUPAC name of 3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (CID 68859719) is 3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide.
What is the SMILES notation for 3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The canonical SMILES for 3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is CC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of 3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The InChIKey is OOJGLCRHZYMYKE-OHUBXKMSSA-M. The full InChI is InChI=1S/C25H31N2.BrH/c1-3-27(2)23-14-15-24(27)17-20(16-23)18-25(19-26,21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,20,23-24H,3,14-18H2,1-2H3;1H/q+1;/p-1/t20?,23-,24+,27?;.
What are the key properties of 3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide has a molecular weight of 439.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is sourced from PubChem (CID 68859719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).