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

C30H32F2N4O2+2 — CID 91073244

About 6,6-diethyl-9,11-difluoro-2-heptyl-7-(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-2-heptyl-7-(7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile (PubChem CID 91073244) has the molecular formula C30H32F2N4O2+2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 6,6-diethyl-9,11-difluoro-2-heptyl-7-(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-2-heptyl-7-(7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile
• PubChem CID: 91073244
• Molecular Formula: C30H32F2N4O2+2
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: 6,6-diethyl-9,11-difluoro-2-heptyl-7-(7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile
• SMILES: CCCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C#N)c1F)C(=c1oc(=O)c3[nH+]ccn13)C2(CC)CC
• InChI: InChI=1S/C30H31F2N4O2/c1-4-7-8-9-10-11-19-12-14-36-23(16-19)24-20(17-22(31)21(18-33)26(24)32)25(30(36,5-2)6-3)28-35-15-13-34-27(35)29(37)38-28/h12-17H,4-11H2,1-3H3/q+1/p+1
• InChIKey: JNKSDKPQXFTVNR-UHFFFAOYSA-O
• XLogP: 4.77
• TPSA: 76.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-9,11-difluoro-2-heptyl-7-(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-2-heptyl-7-(7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile (CID 91073244) is 6,6-diethyl-9,11-difluoro-2-heptyl-7-(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-2-heptyl-7-(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-2-heptyl-7-(7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile is CCCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C#N)c1F)C(=c1oc(=O)c3[nH+]ccn13)C2(CC)CC.

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

The InChIKey is JNKSDKPQXFTVNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31F2N4O2/c1-4-7-8-9-10-11-19-12-14-36-23(16-19)24-20(17-22(31)21(18-33)26(24)32)25(30(36,5-2)6-3)28-35-15-13-34-27(35)29(37)38-28/h12-17H,4-11H2,1-3H3/q+1/p+1.

What are the key properties of 6,6-diethyl-9,11-difluoro-2-heptyl-7-(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-2-heptyl-7-(7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile has a molecular weight of 518.61 g/mol, XLogP of 4.77, 8 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-2-heptyl-7-(7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile is sourced from PubChem (CID 91073244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).