6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium

C27H37FN+ — CID 123569412

About 6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium

6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium (PubChem CID 123569412) has the molecular formula C27H37FN+ and a molecular weight of 394.60 g/mol. Its IUPAC name is 6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium.

Molecular Properties

• Compound Name: 6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium
• PubChem CID: 123569412
• Molecular Formula: C27H37FN+
• Molecular Weight: 394.60 g/mol
• Exact Mass: 394.29
• IUPAC Name: 6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium
• SMILES: CCC1(C)c2cc3c(cc2-c2c(F)ccc[n+]2C1(C)CC)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C27H37FN/c1-9-26(7)19-17-21-20(24(3,4)13-14-25(21,5)6)16-18(19)23-22(28)12-11-15-29(23)27(26,8)10-2/h11-12,15-17H,9-10,13-14H2,1-8H3/q+1
• InChIKey: ANNVPUWFNCNGPT-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 3.88 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.60
LogP ≤ 5	6.94
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 6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium?

The IUPAC name of 6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium (CID 123569412) is 6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium.

What is the SMILES notation for 6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium?

The canonical SMILES for 6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium is CCC1(C)c2cc3c(cc2-c2c(F)ccc[n+]2C1(C)CC)C(C)(C)CCC3(C)C.

What is the InChIKey of 6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium?

The InChIKey is ANNVPUWFNCNGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN/c1-9-26(7)19-17-21-20(24(3,4)13-14-25(21,5)6)16-18(19)23-22(28)12-11-15-29(23)27(26,8)10-2/h11-12,15-17H,9-10,13-14H2,1-8H3/q+1.

What are the key properties of 6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium?

6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium has a molecular weight of 394.60 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium is sourced from PubChem (CID 123569412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).