3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one

C28H33F2N3O2+2 — CID 91803530

About 3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one

3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one (PubChem CID 91803530) has the molecular formula C28H33F2N3O2+2 and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one.

Molecular Properties

• Compound Name: 3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one
• PubChem CID: 91803530
• Molecular Formula: C28H33F2N3O2+2
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.25
• IUPAC Name: 3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one
• SMILES: CCCCCc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C(C)(CC)C2C1OC(=O)c2c[n+](C)c(C)n21
• InChI: InChI=1S/C28H33F2N3O2/c1-6-8-9-10-18-11-12-32-22(13-18)24-20(14-19(29)15-21(24)30)28(4,7-2)25(32)26-33-17(3)31(5)16-23(33)27(34)35-26/h11-16,25-26H,6-10H2,1-5H3/q+2
• InChIKey: YOALFWXVSIKRGA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 38.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one?

The IUPAC name of 3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one (CID 91803530) is 3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one.

What is the SMILES notation for 3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one?

The canonical SMILES for 3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one is CCCCCc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C(C)(CC)C2C1OC(=O)c2c[n+](C)c(C)n21.

What is the InChIKey of 3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one?

The InChIKey is YOALFWXVSIKRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O2/c1-6-8-9-10-18-11-12-32-22(13-18)24-20(14-19(29)15-21(24)30)28(4,7-2)25(32)26-33-17(3)31(5)16-23(33)27(34)35-26/h11-16,25-26H,6-10H2,1-5H3/q+2.

What are the key properties of 3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one?

3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one has a molecular weight of 481.59 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one is sourced from PubChem (CID 91803530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).