4-butyl-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

C41H44F4N4+2 — CID 123384388

About 4-butyl-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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 123384388) has the molecular formula C41H44F4N4+2 and a molecular weight of 668.82 g/mol. Its IUPAC name is 4-butyl-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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: 123384388
• Molecular Formula: C41H44F4N4+2
• Molecular Weight: 668.82 g/mol
• Exact Mass: 668.35
• IUPAC Name: 4-butyl-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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)(CC)C(CC)(C1C[n+]3ccccc3-c3cc(C(F)(F)F)nn31)c1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C41H44F4N4/c1-7-11-14-25-16-17-27-34-26(25)20-22-48-37(34)35-28(18-19-29(42)36(35)38(27,5)6)40(10-4,39(48,8-2)9-3)33-24-47-21-13-12-15-30(47)31-23-32(41(43,44)45)46-49(31)33/h12-13,15-23,33H,7-11,14,24H2,1-6H3/q+2
• InChIKey: WZFKFSFPQXZVGJ-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 25.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.82
LogP ≤ 5	9.52
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-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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 123384388) is 4-butyl-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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)(CC)C(CC)(C1C[n+]3ccccc3-c3cc(C(F)(F)F)nn31)c1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 4-butyl-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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 WZFKFSFPQXZVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F4N4/c1-7-11-14-25-16-17-27-34-26(25)20-22-48-37(34)35-28(18-19-29(42)36(35)38(27,5)6)40(10-4,39(48,8-2)9-3)33-24-47-21-13-12-15-30(47)31-23-32(41(43,44)45)46-49(31)33/h12-13,15-23,33H,7-11,14,24H2,1-6H3/q+2.

What are the key properties of 4-butyl-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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 668.82 g/mol, XLogP of 9.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-9,9,10-triethyl-14-fluoro-19,19-dimethyl-10-[4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-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 123384388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).