6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium

C44H36N3+3 — CID 174333547

About 6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium

6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium (PubChem CID 174333547) has the molecular formula C44H36N3+3 and a molecular weight of 606.79 g/mol. Its IUPAC name is 6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium.

Molecular Properties

• Compound Name: 6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium
• PubChem CID: 174333547
• Molecular Formula: C44H36N3+3
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.29
• IUPAC Name: 6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium
• SMILES: Cc1cc2[n+](cc1-c1ccccc1)C(c1ccccc1-c1cccc[n+]1C1Cc3ccccc3-c3cccc[n+]31)Cc1ccccc1-2
• InChI: InChI=1S/C44H36N3/c1-31-27-42-36-20-8-5-17-33(36)28-43(47(42)30-39(31)32-15-3-2-4-16-32)38-22-10-9-21-37(38)41-24-12-14-26-46(41)44-29-34-18-6-7-19-35(34)40-23-11-13-25-45(40)44/h2-27,30,43-44H,28-29H2,1H3/q+3
• InChIKey: CERICKBOJBUKIU-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 11.64 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium?

The IUPAC name of 6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium (CID 174333547) is 6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium.

What is the SMILES notation for 6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium?

The canonical SMILES for 6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium is Cc1cc2[n+](cc1-c1ccccc1)C(c1ccccc1-c1cccc[n+]1C1Cc3ccccc3-c3cccc[n+]31)Cc1ccccc1-2.

What is the InChIKey of 6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium?

The InChIKey is CERICKBOJBUKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N3/c1-31-27-42-36-20-8-5-17-33(36)28-43(47(42)30-39(31)32-15-3-2-4-16-32)38-22-10-9-21-37(38)41-24-12-14-26-46(41)44-29-34-18-6-7-19-35(34)40-23-11-13-25-45(40)44/h2-27,30,43-44H,28-29H2,1H3/q+3.

What are the key properties of 6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium?

6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium has a molecular weight of 606.79 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium is sourced from PubChem (CID 174333547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).