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

C42H47FN4+2 — CID 123697990

About 4-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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 123697990) has the molecular formula C42H47FN4+2 and a molecular weight of 626.86 g/mol. Its IUPAC name is 4-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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: 123697990
• Molecular Formula: C42H47FN4+2
• Molecular Weight: 626.86 g/mol
• Exact Mass: 626.38
• IUPAC Name: 4-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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(c1cn3nc(C(C)(C)C)cc3c3cccc[n+]13)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C42H47FN4/c1-9-12-15-26-17-18-28-35-27(26)21-23-46-38(35)36-29(19-20-30(43)37(36)41(28,7)8)42(10-2,11-3)39(46)33-25-47-32(24-34(44-47)40(4,5)6)31-16-13-14-22-45(31)33/h13-14,16-25,39H,9-12,15H2,1-8H3/q+2
• InChIKey: MEZLNTGWJBCZGM-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 25.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.86
LogP ≤ 5	9.26
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-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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 123697990) is 4-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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(c1cn3nc(C(C)(C)C)cc3c3cccc[n+]13)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 4-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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 MEZLNTGWJBCZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47FN4/c1-9-12-15-26-17-18-28-35-27(26)21-23-46-38(35)36-29(19-20-30(43)37(36)41(28,7)8)42(10-2,11-3)39(46)33-25-47-32(24-34(44-47)40(4,5)6)31-16-13-14-22-45(31)33/h13-14,16-25,39H,9-12,15H2,1-8H3/q+2.

What are the key properties of 4-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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 626.86 g/mol, XLogP of 9.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-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 123697990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).