4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene

C40H44F4N4+2 — CID 123981884

About 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene

4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene (PubChem CID 123981884) has the molecular formula C40H44F4N4+2 and a molecular weight of 656.81 g/mol. Its IUPAC name is 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene.

Molecular Properties

• Compound Name: 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
• PubChem CID: 123981884
• Molecular Formula: C40H44F4N4+2
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.35
• IUPAC Name: 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
• SMILES: CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)CC(Cn1nc(C(F)(F)F)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C40H44F4N4/c1-7-10-13-25-15-17-29-34-28(25)19-21-47-37(34)35-27(16-18-30(41)36(35)38(29,4)5)26(23-39(47,8-2)9-3)24-48-32(22-33(45-48)40(42,43)44)31-14-11-12-20-46(31)6/h11-12,14-22,26H,7-10,13,23-24H2,1-6H3/q+2
• InChIKey: QMACBKZKGDDMSK-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 25.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?

The IUPAC name of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene (CID 123981884) is 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene.

What is the SMILES notation for 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?

The canonical SMILES for 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene is CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)CC(Cn1nc(C(F)(F)F)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?

The InChIKey is QMACBKZKGDDMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F4N4/c1-7-10-13-25-15-17-29-34-28(25)19-21-47-37(34)35-27(16-18-30(41)36(35)38(29,4)5)26(23-39(47,8-2)9-3)24-48-32(22-33(45-48)40(42,43)44)31-14-11-12-20-46(31)6/h11-12,14-22,26H,7-10,13,23-24H2,1-6H3/q+2.

What are the key properties of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?

4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene has a molecular weight of 656.81 g/mol, XLogP of 9.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene is sourced from PubChem (CID 123981884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).