4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene

C40H42F4N4+2 — CID 123158953

About 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene

4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene (PubChem CID 123158953) has the molecular formula C40H42F4N4+2 and a molecular weight of 654.80 g/mol. Its IUPAC name is 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene.

Molecular Properties

• Compound Name: 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
• PubChem CID: 123158953
• Molecular Formula: C40H42F4N4+2
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.33
• IUPAC Name: 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
• SMILES: CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(C[n+]1ccccc1-c1cc(C(F)(F)F)nn1C)=Cc1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C40H42F4N4/c1-7-10-13-25-15-17-29-35-28(25)19-21-48-37(35)34-26(16-18-30(41)36(34)38(29,4)5)22-27(39(48,8-2)9-3)24-47-20-12-11-14-31(47)32-23-33(40(42,43)44)45-46(32)6/h11-12,14-23H,7-10,13,24H2,1-6H3/q+2
• InChIKey: KBAJAIIDNRIWDF-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-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene?

The IUPAC name of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene (CID 123158953) is 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene.

What is the SMILES notation for 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene?

The canonical SMILES for 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene is CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(C[n+]1ccccc1-c1cc(C(F)(F)F)nn1C)=Cc1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene?

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

What are the key properties of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene?

4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene 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-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene is sourced from PubChem (CID 123158953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).