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

C38H38F4N4+2 — CID 123386286

About 4'-butyl-9',9'-diethyl-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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'-diethyl-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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 123386286) has the molecular formula C38H38F4N4+2 and a molecular weight of 626.74 g/mol. Its IUPAC name is 4'-butyl-9',9'-diethyl-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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'-diethyl-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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: 123386286
• Molecular Formula: C38H38F4N4+2
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.30
• IUPAC Name: 4'-butyl-9',9'-diethyl-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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)C1(Cn3nc(C(F)(F)F)cc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C38H38F4N4/c1-6-9-12-23-14-15-25-31-24(23)18-20-45-34(31)32-26(16-17-27(39)33(32)35(25,4)5)37(36(45,7-2)8-3)22-46-29(21-30(43-46)38(40,41)42)28-13-10-11-19-44(28)37/h10-11,13-21H,6-9,12,22H2,1-5H3/q+2
• InChIKey: AFELRKTZBWJMGA-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 25.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	8.37
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-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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'-diethyl-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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 123386286) is 4'-butyl-9',9'-diethyl-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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'-diethyl-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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'-diethyl-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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)C1(Cn3nc(C(F)(F)F)cc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 4'-butyl-9',9'-diethyl-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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 AFELRKTZBWJMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F4N4/c1-6-9-12-23-14-15-25-31-24(23)18-20-45-34(31)32-26(16-17-27(39)33(32)35(25,4)5)37(36(45,7-2)8-3)22-46-29(21-30(43-46)38(40,41)42)28-13-10-11-19-44(28)37/h10-11,13-21H,6-9,12,22H2,1-5H3/q+2.

What are the key properties of 4'-butyl-9',9'-diethyl-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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'-diethyl-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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 626.74 g/mol, XLogP of 8.37, 5 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-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-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 123386286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).