7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium

C31H28N5+ — CID 123163388

About 7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium

7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium (PubChem CID 123163388) has the molecular formula C31H28N5+ and a molecular weight of 470.60 g/mol. Its IUPAC name is 7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium.

Molecular Properties

• Compound Name: 7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium
• PubChem CID: 123163388
• Molecular Formula: C31H28N5+
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.23
• IUPAC Name: 7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium
• SMILES: C=C1[n+]2ccccc2-c2cc(-n3cc(-c4cccc(-c5ccccc5)n4)nn3)ccc2C1(CC)CC
• InChI: InChI=1S/C31H28N5/c1-4-31(5-2)22(3)35-19-10-9-16-30(35)25-20-24(17-18-26(25)31)36-21-29(33-34-36)28-15-11-14-27(32-28)23-12-7-6-8-13-23/h6-21H,3-5H2,1-2H3/q+1
• InChIKey: HZRGGNMXEFWVIM-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 47.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium?

The IUPAC name of 7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium (CID 123163388) is 7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium.

What is the SMILES notation for 7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium?

The canonical SMILES for 7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium is C=C1[n+]2ccccc2-c2cc(-n3cc(-c4cccc(-c5ccccc5)n4)nn3)ccc2C1(CC)CC.

What is the InChIKey of 7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium?

The InChIKey is HZRGGNMXEFWVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N5/c1-4-31(5-2)22(3)35-19-10-9-16-30(35)25-20-24(17-18-26(25)31)36-21-29(33-34-36)28-15-11-14-27(32-28)23-12-7-6-8-13-23/h6-21H,3-5H2,1-2H3/q+1.

What are the key properties of 7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium?

7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium has a molecular weight of 470.60 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-diethyl-6-methylidene-10-[4-(6-phenyl-2-pyridinyl)triazol-1-yl]benzo[a]quinolizin-5-ium is sourced from PubChem (CID 123163388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).