4-butyl-9-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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

C50H52F2N2+2 — CID 123298533

About 4-butyl-9-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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 123298533) has the molecular formula C50H52F2N2+2 and a molecular weight of 718.98 g/mol. Its IUPAC name is 4-butyl-9-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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: 123298533
• Molecular Formula: C50H52F2N2+2
• Molecular Weight: 718.98 g/mol
• Exact Mass: 718.41
• IUPAC Name: 4-butyl-9-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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(CC)(C1(CCCC)Cc3ccc(F)c5c3-c3c6c(cccc6cc[n+]31)C5(C)C)Cc1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C50H52F2N2/c1-8-11-14-30-17-20-36-42-34(30)24-27-53-46(42)41-32(18-21-38(52)44(41)48(36,6)7)28-49(53,10-3)50(25-12-9-2)29-33-19-22-37(51)43-40(33)45-39-31(23-26-54(45)50)15-13-16-35(39)47(43,4)5/h13,15-24,26-27H,8-12,14,25,28-29H2,1-7H3/q+2
• InChIKey: RPUKQSPNLDHDSB-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 7.76 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.98
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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 123298533) is 4-butyl-9-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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(CC)(C1(CCCC)Cc3ccc(F)c5c3-c3c6c(cccc6cc[n+]31)C5(C)C)Cc1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 4-butyl-9-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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 RPUKQSPNLDHDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52F2N2/c1-8-11-14-30-17-20-36-42-34(30)24-27-53-46(42)41-32(18-21-38(52)44(41)48(36,6)7)28-49(53,10-3)50(25-12-9-2)29-33-19-22-37(51)43-40(33)45-39-31(23-26-54(45)50)15-13-16-35(39)47(43,4)5/h13,15-24,26-27H,8-12,14,25,28-29H2,1-7H3/q+2.

What are the key properties of 4-butyl-9-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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 718.98 g/mol, XLogP of 11.60, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-9-(7-butyl-2-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),9,11(16),12,14-octaen-7-yl)-9-ethyl-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 123298533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).