3-butyl-9-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

C53H60F2N2+2 — CID 91110304

About 3-butyl-9-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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 91110304) has the molecular formula C53H60F2N2+2 and a molecular weight of 763.07 g/mol. Its IUPAC name is 3-butyl-9-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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: 91110304
• Molecular Formula: C53H60F2N2+2
• Molecular Weight: 763.07 g/mol
• Exact Mass: 762.47
• IUPAC Name: 3-butyl-9-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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(CC)(C(C)CC(C)C)C(CCc1ccc(F)c3c1-c1c5c(cccc5cc[n+]1C)C3(C)C)c1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C53H60F2N2/c1-11-13-15-33-29-36-25-27-57-50-44(36)40(30-33)52(8,9)48-42(55)23-20-37(46(48)50)38(53(57,12-2)32(5)28-31(3)4)21-18-35-19-22-41(54)47-45(35)49-43-34(24-26-56(49)10)16-14-17-39(43)51(47,6)7/h14,16-17,19-20,22-27,29-32,38H,11-13,15,18,21,28H2,1-10H3/q+2
• InChIKey: RBLYIFBTTVTWCW-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 7.76 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.07
LogP ≤ 5	12.86
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 3-butyl-9-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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 91110304) is 3-butyl-9-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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(CC)(C(C)CC(C)C)C(CCc1ccc(F)c3c1-c1c5c(cccc5cc[n+]1C)C3(C)C)c1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 3-butyl-9-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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 RBLYIFBTTVTWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60F2N2/c1-11-13-15-33-29-36-25-27-57-50-44(36)40(30-33)52(8,9)48-42(55)23-20-37(46(48)50)38(53(57,12-2)32(5)28-31(3)4)21-18-35-19-22-41(54)47-45(35)49-43-34(24-26-56(49)10)16-14-17-39(43)51(47,6)7/h14,16-17,19-20,22-27,29-32,38H,11-13,15,18,21,28H2,1-10H3/q+2.

What are the key properties of 3-butyl-9-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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 763.07 g/mol, XLogP of 12.86, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-9-ethyl-14-fluoro-10-[2-(6-fluoro-8,8,16-trimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-3-yl)ethyl]-19,19-dimethyl-9-(4-methylpentan-2-yl)-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 91110304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).