13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene

C41H42F4N4+2 — CID 123670841

About 13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene

13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene (PubChem CID 123670841) has the molecular formula C41H42F4N4+2 and a molecular weight of 666.81 g/mol. Its IUPAC name is 13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene.

Molecular Properties

• Compound Name: 13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene
• PubChem CID: 123670841
• Molecular Formula: C41H42F4N4+2
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.33
• IUPAC Name: 13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene
• SMILES: CCCCc1ccc2c3c4[n+](ccc13)C1(CC)C(=CC[n+]3ccccc3-c3cc(C(F)(F)F)nn3C)C1(CC)c1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C41H42F4N4/c1-7-10-13-25-15-16-27-34-26(25)19-23-49-37(34)35-28(17-18-29(42)36(35)38(27,4)5)39(8-2)32(40(39,49)9-3)20-22-48-21-12-11-14-30(48)31-24-33(41(43,44)45)46-47(31)6/h11-12,14-21,23-24H,7-10,13,22H2,1-6H3/q+2
• InChIKey: SJSJUDLFPKCUJX-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 25.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene?

The IUPAC name of 13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene (CID 123670841) is 13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene.

What is the SMILES notation for 13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene?

The canonical SMILES for 13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene is CCCCc1ccc2c3c4[n+](ccc13)C1(CC)C(=CC[n+]3ccccc3-c3cc(C(F)(F)F)nn3C)C1(CC)c1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene?

The InChIKey is SJSJUDLFPKCUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F4N4/c1-7-10-13-25-15-16-27-34-26(25)19-23-49-37(34)35-28(17-18-29(42)36(35)38(27,4)5)39(8-2)32(40(39,49)9-3)20-22-48-21-12-11-14-30(48)31-24-33(41(43,44)45)46-47(31)6/h11-12,14-21,23-24H,7-10,13,22H2,1-6H3/q+2.

What are the key properties of 13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene?

13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene has a molecular weight of 666.81 g/mol, XLogP of 9.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-butyl-6,8-diethyl-2-fluoro-20,20-dimethyl-7-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene is sourced from PubChem (CID 123670841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).