4'-butyl-10'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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 90992243

About 4'-butyl-10'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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 90992243) has the molecular formula C41H44F4N4+2 and a molecular weight of 668.82 g/mol. Its IUPAC name is 4'-butyl-10'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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: 90992243
• Molecular Formula: C41H44F4N4+2
• Molecular Weight: 668.82 g/mol
• Exact Mass: 668.35
• IUPAC Name: 4'-butyl-10'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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)C1(n3nc(C(F)(F)F)cc3-c3cccc[n+]31)C(CC)(CCCC(C)C)c1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C41H44F4N4/c1-7-9-14-26-16-17-28-34-27(26)20-23-48-37(34)35-29(18-19-30(42)36(35)38(28,5)6)39(8-2,21-12-13-25(3)4)41(48)47-22-11-10-15-31(47)32-24-33(40(43,44)45)46-49(32)41/h10-11,15-20,22-25H,7-9,12-14,21H2,1-6H3/q+2
• InChIKey: AWKMQMAKKOCBOR-UHFFFAOYSA-N
• XLogP: 9.59
• 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	668.82
LogP ≤ 5	9.59
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'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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 90992243) is 4'-butyl-10'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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)C1(n3nc(C(F)(F)F)cc3-c3cccc[n+]31)C(CC)(CCCC(C)C)c1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 4'-butyl-10'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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 AWKMQMAKKOCBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F4N4/c1-7-9-14-26-16-17-28-34-27(26)20-23-48-37(34)35-29(18-19-30(42)36(35)38(28,5)6)39(8-2,21-12-13-25(3)4)41(48)47-22-11-10-15-31(47)32-24-33(40(43,44)45)46-49(32)41/h10-11,15-20,22-25H,7-9,12-14,21H2,1-6H3/q+2.

What are the key properties of 4'-butyl-10'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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 9.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-butyl-10'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-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 90992243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).