4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

C40H42F4N4+2 — CID 123138675

About 4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene (PubChem CID 123138675) has the molecular formula C40H42F4N4+2 and a molecular weight of 654.80 g/mol. Its IUPAC name is 4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene.

Molecular Properties

• Compound Name: 4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
• PubChem CID: 123138675
• Molecular Formula: C40H42F4N4+2
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.33
• IUPAC Name: 4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
• SMILES: CCCCc1ccc2c3c4[n+](ccc13)C(=CC[n+]1ccccc1-c1cc(C(F)(F)F)nn1C)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C40H42F4N4/c1-7-10-13-25-15-16-27-34-26(25)19-23-48-33(20-22-47-21-12-11-14-30(47)31-24-32(40(42,43)44)45-46(31)6)39(8-2,9-3)28-17-18-29(41)36(38(27,4)5)35(28)37(34)48/h11-12,14-21,23-24H,7-10,13,22H2,1-6H3/q+2
• InChIKey: PYPHHOXZNOYVMW-UHFFFAOYSA-N
• XLogP: 9.23
• 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	654.80
LogP ≤ 5	9.23
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-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?

The IUPAC name of 4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene (CID 123138675) is 4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene.

What is the SMILES notation for 4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?

The canonical SMILES for 4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene is CCCCc1ccc2c3c4[n+](ccc13)C(=CC[n+]1ccccc1-c1cc(C(F)(F)F)nn1C)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?

The InChIKey is PYPHHOXZNOYVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F4N4/c1-7-10-13-25-15-16-27-34-26(25)19-23-48-33(20-22-47-21-12-11-14-30(47)31-24-32(40(42,43)44)45-46(31)6)39(8-2,9-3)28-17-18-29(41)36(38(27,4)5)35(28)37(34)48/h11-12,14-21,23-24H,7-10,13,22H2,1-6H3/q+2.

What are the key properties of 4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?

4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene has a molecular weight of 654.80 g/mol, XLogP of 9.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene is sourced from PubChem (CID 123138675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).