3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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

C42H49FN4+2 — CID 123197507

About 3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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

3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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 123197507) has the molecular formula C42H49FN4+2 and a molecular weight of 628.88 g/mol. Its IUPAC name is 3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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: 3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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: 123197507
• Molecular Formula: C42H49FN4+2
• Molecular Weight: 628.88 g/mol
• Exact Mass: 628.39
• IUPAC Name: 3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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: CCCCc1cc2c3c4[n+](ccc3c1)C(C1Cn3nc(C(C)(C)C)cc3-c3cccc[n+]31)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C42H49FN4/c1-9-12-15-26-22-27-19-21-46-38-35(27)29(23-26)41(7,8)37-30(43)18-17-28(36(37)38)42(10-2,11-3)39(46)33-25-47-32(24-34(44-47)40(4,5)6)31-16-13-14-20-45(31)33/h13-14,16-24,33,39H,9-12,15,25H2,1-8H3/q+2
• InChIKey: PPBKLPZFKBKMSU-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 25.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.88
LogP ≤ 5	9.23
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 3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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 3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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 123197507) is 3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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 3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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 3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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 CCCCc1cc2c3c4[n+](ccc3c1)C(C1Cn3nc(C(C)(C)C)cc3-c3cccc[n+]31)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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 PPBKLPZFKBKMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49FN4/c1-9-12-15-26-22-27-19-21-46-38-35(27)29(23-26)41(7,8)37-30(43)18-17-28(36(37)38)42(10-2,11-3)39(46)33-25-47-32(24-34(44-47)40(4,5)6)31-16-13-14-20-45(31)33/h13-14,16-24,33,39H,9-12,15,25H2,1-8H3/q+2.

What are the key properties of 3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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?

3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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 628.88 g/mol, XLogP of 9.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-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 123197507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).