3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide

C27H35BrN2 — CID 11271303

IUPAC3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
SMILESCCCC[N+]1(C)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C27H35N2.BrH/c1-3-4-17-29(2)25-15-16-26(29)19-22(18-25)20-27(21-28,23-11-7-5-8-12-23)24-13-9-6-10-14-24;/h5-14,22,25-26H,3-4,15-20H2,1-2H3;1H/q+1;/p-1
InChIKeySWCCFIKQJPITSF-UHFFFAOYSA-M
MW467.50 g/mol
LogP3.08
Rot. Bonds7

About 3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide

3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide (PubChem CID 11271303) has the molecular formula C27H35BrN2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide.

Molecular Properties

Compound Name3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
PubChem CID11271303
Molecular FormulaC27H35BrN2
Molecular Weight467.50 g/mol
Exact Mass466.20
IUPAC Name3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
SMILESCCCC[N+]1(C)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C27H35N2.BrH/c1-3-4-17-29(2)25-15-16-26(29)19-22(18-25)20-27(21-28,23-11-7-5-8-12-23)24-13-9-6-10-14-24;/h5-14,22,25-26H,3-4,15-20H2,1-2H3;1H/q+1;/p-1
InChIKeySWCCFIKQJPITSF-UHFFFAOYSA-M
XLogP3.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.08
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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Related Compounds

Didiavalo
CID 31331
Levemopamil
CID 72027
2,2-Diphenyl-4-piperidin-1-ylbutanenitrile
CID 224577
Prodipine
CID 65775
Emopamil, (+)-
CID 44398114
Ronipamil
CID 65638
Darotropium bromide
CID 46174144
alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneacetonitrile
CID 44861
3-[8-Methyl-8-(3-phenylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 11191775
3-(8-Hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
CID 11431873
3-(8-Hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
CID 11431874
3-[8-(Cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 11442668

Frequently Asked Questions

What is the IUPAC name of 3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide?
The IUPAC name of 3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide (CID 11271303) is 3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide.
What is the SMILES notation for 3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide?
The canonical SMILES for 3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide is CCCC[N+]1(C)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of 3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide?
The InChIKey is SWCCFIKQJPITSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H35N2.BrH/c1-3-4-17-29(2)25-15-16-26(29)19-22(18-25)20-27(21-28,23-11-7-5-8-12-23)24-13-9-6-10-14-24;/h5-14,22,25-26H,3-4,15-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide?
3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide has a molecular weight of 467.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide is sourced from PubChem (CID 11271303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).