3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile

C25H31N2+ — CID 71028670

About 3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile

3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile (PubChem CID 71028670) has the molecular formula C25H31N2+ and a molecular weight of 359.54 g/mol. Its IUPAC name is 3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile.

Molecular Properties

• Compound Name: 3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile
• PubChem CID: 71028670
• Molecular Formula: C25H31N2+
• Molecular Weight: 359.54 g/mol
• Exact Mass: 359.25
• IUPAC Name: 3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile
• SMILES: C[N+]1(C)CCCC2C[C@@H](CC(C#N)(c3ccccc3)c3ccccc3)C[C@@H]21
• InChI: InChI=1S/C25H31N2/c1-27(2)15-9-10-21-16-20(17-24(21)27)18-25(19-26,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-8,11-14,20-21,24H,9-10,15-18H2,1-2H3/q+1/t20-,21?,24+/m1/s1
• InChIKey: WICUKUCQUMKHMH-QQVDTZSYSA-N
• XLogP: 5.15
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile?

The IUPAC name of 3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile (CID 71028670) is 3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile.

What is the SMILES notation for 3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile?

The canonical SMILES for 3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile is C[N+]1(C)CCCC2C[C@@H](CC(C#N)(c3ccccc3)c3ccccc3)C[C@@H]21.

What is the InChIKey of 3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile?

The InChIKey is WICUKUCQUMKHMH-QQVDTZSYSA-N. The full InChI is InChI=1S/C25H31N2/c1-27(2)15-9-10-21-16-20(17-24(21)27)18-25(19-26,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-8,11-14,20-21,24H,9-10,15-18H2,1-2H3/q+1/t20-,21?,24+/m1/s1.

What are the key properties of 3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile?

3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile has a molecular weight of 359.54 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile is sourced from PubChem (CID 71028670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).