6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile

C24H20F2N4O2+2 — CID 91202878

About 6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile

6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile (PubChem CID 91202878) has the molecular formula C24H20F2N4O2+2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile.

Molecular Properties

• Compound Name: 6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile
• PubChem CID: 91202878
• Molecular Formula: C24H20F2N4O2+2
• Molecular Weight: 434.45 g/mol
• Exact Mass: 434.15
• IUPAC Name: 6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile
• SMILES: CCC1(CC)C(=c2oc(=O)c3n2cc[n+]3C)c2cc(F)c(C#N)c(F)c2-c2cccc[n+]21
• InChI: InChI=1S/C24H20F2N4O2/c1-4-24(5-2)19(22-29-11-10-28(3)21(29)23(31)32-22)14-12-16(25)15(13-27)20(26)18(14)17-8-6-7-9-30(17)24/h6-12H,4-5H2,1-3H3/q+2
• InChIKey: RXNWKRUXRREITJ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 66.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.45
LogP ≤ 5	2.27
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 6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile?

The IUPAC name of 6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile (CID 91202878) is 6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile.

What is the SMILES notation for 6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile?

The canonical SMILES for 6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile is CCC1(CC)C(=c2oc(=O)c3n2cc[n+]3C)c2cc(F)c(C#N)c(F)c2-c2cccc[n+]21.

What is the InChIKey of 6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile?

The InChIKey is RXNWKRUXRREITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O2/c1-4-24(5-2)19(22-29-11-10-28(3)21(29)23(31)32-22)14-12-16(25)15(13-27)20(26)18(14)17-8-6-7-9-30(17)24/h6-12H,4-5H2,1-3H3/q+2.

What are the key properties of 6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile?

6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile has a molecular weight of 434.45 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile is sourced from PubChem (CID 91202878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).