[8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate

C31H36F5N3O2+2 — CID 90893262

About [8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate

[8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate (PubChem CID 90893262) has the molecular formula C31H36F5N3O2+2 and a molecular weight of 577.64 g/mol. Its IUPAC name is [8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate.

Molecular Properties

• Compound Name: [8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate
• PubChem CID: 90893262
• Molecular Formula: C31H36F5N3O2+2
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.27
• IUPAC Name: [8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate
• SMILES: CCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(CC)(CC)C(OC(=O)c1c[nH]c(C)[n+]1C)=C2
• InChI: InChI=1S/C31H35F5N3O2/c1-6-9-10-11-12-20-13-14-39-18-25(41-29(40)24-17-37-19(4)38(24)5)30(7-2,8-3)21-16-22(32)27(31(34,35)36)28(33)26(21)23(39)15-20/h13-18H,6-12H2,1-5H3/q+1/p+1
• InChIKey: BQWUJWGKMGYPEI-UHFFFAOYSA-O
• XLogP: 7.25
• TPSA: 49.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 [8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate?

The IUPAC name of [8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate (CID 90893262) is [8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate.

What is the SMILES notation for [8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate?

The canonical SMILES for [8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate is CCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(CC)(CC)C(OC(=O)c1c[nH]c(C)[n+]1C)=C2.

What is the InChIKey of [8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate?

The InChIKey is BQWUJWGKMGYPEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35F5N3O2/c1-6-9-10-11-12-20-13-14-39-18-25(41-29(40)24-17-37-19(4)38(24)5)30(7-2,8-3)21-16-22(32)27(31(34,35)36)28(33)26(21)23(39)15-20/h13-18H,6-12H2,1-5H3/q+1/p+1.

What are the key properties of [8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate?

[8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate has a molecular weight of 577.64 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate is sourced from PubChem (CID 90893262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).