4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile

C25H25N2+ — CID 123154447

IUPAC4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile
SMILESCC(C)(C)Cc1cc[n+]2c(c1)-c1cc(-c3ccc(C#N)cc3)ccc1CC2
InChIInChI=1S/C25H25N2/c1-25(2,3)16-19-10-12-27-13-11-21-8-9-22(15-23(21)24(27)14-19)20-6-4-18(17-26)5-7-20/h4-10,12,14-15H,11,13,16H2,1-3H3/q+1
InChIKeyPAHNNPIVYKOVBH-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.32
Rot. Bonds2

About 4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile

4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile (PubChem CID 123154447) has the molecular formula C25H25N2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile
PubChem CID123154447
Molecular FormulaC25H25N2+
Molecular Weight353.49 g/mol
Exact Mass353.20
IUPAC Name4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile
SMILESCC(C)(C)Cc1cc[n+]2c(c1)-c1cc(-c3ccc(C#N)cc3)ccc1CC2
InChIInChI=1S/C25H25N2/c1-25(2,3)16-19-10-12-27-13-11-21-8-9-22(15-23(21)24(27)14-19)20-6-4-18(17-26)5-7-20/h4-10,12,14-15H,11,13,16H2,1-3H3/q+1
InChIKeyPAHNNPIVYKOVBH-UHFFFAOYSA-N
XLogP5.32
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylpropyl)-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 143814703
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene
CID 162101040
4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile
CID 167162665
4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile
CID 20500208
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile
CID 10249248
4-(2-propan-2-yl-4-propylphenyl)benzonitrile
CID 175441217
4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile
CID 59565907
4-(2-cyano-2-methylpropyl)benzonitrile
CID 11830101
4-(7-butyl-6,8-difluoro-9H-fluoren-2-yl)benzonitrile
CID 22045606
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile
CID 25217888

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile?
The IUPAC name of 4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile (CID 123154447) is 4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile.
What is the SMILES notation for 4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile?
The canonical SMILES for 4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile is CC(C)(C)Cc1cc[n+]2c(c1)-c1cc(-c3ccc(C#N)cc3)ccc1CC2.
What is the InChIKey of 4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile?
The InChIKey is PAHNNPIVYKOVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N2/c1-25(2,3)16-19-10-12-27-13-11-21-8-9-22(15-23(21)24(27)14-19)20-6-4-18(17-26)5-7-20/h4-10,12,14-15H,11,13,16H2,1-3H3/q+1.
What are the key properties of 4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile?
4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile has a molecular weight of 353.49 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]benzonitrile is sourced from PubChem (CID 123154447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).