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

C35H30N2O+2 — CID 170012555

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

3-[2-[2-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]phenyl]-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium (PubChem CID 170012555) has the molecular formula C35H30N2O+2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-[2-[2-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]phenyl]-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium.

Molecular Properties

• Compound Name: 3-[2-[2-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]phenyl]-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium
• PubChem CID: 170012555
• Molecular Formula: C35H30N2O+2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.23
• IUPAC Name: 3-[2-[2-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]phenyl]-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium
• SMILES: C=CC1C(CCc2ccccc2-c2cc3oc4ccccc4c3c[n+]2C)c2ccccc2-c2cccc[n+]21
• InChI: InChI=1S/C35H30N2O/c1-3-31-28(26-14-6-7-15-27(26)32-17-10-11-21-37(31)32)20-19-24-12-4-5-13-25(24)33-22-35-30(23-36(33)2)29-16-8-9-18-34(29)38-35/h3-18,21-23,28,31H,1,19-20H2,2H3/q+2
• InChIKey: NMQXJACYZHWIOL-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 20.90 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[2-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]phenyl]-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium (CID 170012555) is 3-[2-[2-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]phenyl]-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium.

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

The canonical SMILES for 3-[2-[2-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]phenyl]-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium is C=CC1C(CCc2ccccc2-c2cc3oc4ccccc4c3c[n+]2C)c2ccccc2-c2cccc[n+]21.

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

The InChIKey is NMQXJACYZHWIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O/c1-3-31-28(26-14-6-7-15-27(26)32-17-10-11-21-37(31)32)20-19-24-12-4-5-13-25(24)33-22-35-30(23-36(33)2)29-16-8-9-18-34(29)38-35/h3-18,21-23,28,31H,1,19-20H2,2H3/q+2.

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

3-[2-[2-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]phenyl]-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium has a molecular weight of 494.64 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)ethyl]phenyl]-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium is sourced from PubChem (CID 170012555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).