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

C45H51F3N4+2 — CID 123773626

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

10-[4-(1,1-difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-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 123773626) has the molecular formula C45H51F3N4+2 and a molecular weight of 704.92 g/mol. Its IUPAC name is 10-[4-(1,1-difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-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: 10-[4-(1,1-difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-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: 123773626
• Molecular Formula: C45H51F3N4+2
• Molecular Weight: 704.92 g/mol
• Exact Mass: 704.41
• IUPAC Name: 10-[4-(1,1-difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-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: C=C(C)C(F)(F)c1cc2n(n1)C(C1(CC)c3ccc(F)c4c3-c3c5c(ccc(CCCCC)c5cc[n+]3C1(CC)CC)C4(C)C)C[n+]1ccccc1-2
• InChI: InChI=1S/C45H51F3N4/c1-9-13-14-17-29-19-20-31-38-30(29)23-25-51-41(38)39-32(21-22-33(46)40(39)42(31,7)8)44(12-4,43(51,10-2)11-3)37-27-50-24-16-15-18-34(50)35-26-36(49-52(35)37)45(47,48)28(5)6/h15-16,18-26,37H,5,9-14,17,27H2,1-4,6-8H3/q+2
• InChIKey: IOPORBNXXSSGEB-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 25.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.92
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[4-(1,1-difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-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 10-[4-(1,1-difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-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 123773626) is 10-[4-(1,1-difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-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 10-[4-(1,1-difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-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 10-[4-(1,1-difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-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 C=C(C)C(F)(F)c1cc2n(n1)C(C1(CC)c3ccc(F)c4c3-c3c5c(ccc(CCCCC)c5cc[n+]3C1(CC)CC)C4(C)C)C[n+]1ccccc1-2.

What is the InChIKey of 10-[4-(1,1-difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-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 IOPORBNXXSSGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F3N4/c1-9-13-14-17-29-19-20-31-38-30(29)23-25-51-41(38)39-32(21-22-33(46)40(39)42(31,7)8)44(12-4,43(51,10-2)11-3)37-27-50-24-16-15-18-34(50)35-26-36(49-52(35)37)45(47,48)28(5)6/h15-16,18-26,37H,5,9-14,17,27H2,1-4,6-8H3/q+2.

What are the key properties of 10-[4-(1,1-difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?

10-[4-(1,1-difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-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 704.92 g/mol, XLogP of 10.56, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(1,1-difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-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 123773626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).