4-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

C43H47FN2+2 — CID 123194180

IUPAC4-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(C=Cc1ccccc1-c1cccc[n+]1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H47FN2/c1-8-11-16-29-20-21-33-37-32(29)25-28-46-40(37)38-34(22-23-35(44)39(38)41(33,4)5)42(6,9-2)43(46,10-3)26-24-30-17-12-13-18-31(30)36-19-14-15-27-45(36)7/h12-15,17-28H,8-11,16H2,1-7H3/q+2
InChIKeyFOJXODSSAPVMQT-UHFFFAOYSA-N
MW610.86 g/mol
LogP9.91
Rot. Bonds8

About 4-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-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 123194180) has the molecular formula C43H47FN2+2 and a molecular weight of 610.86 g/mol. Its IUPAC name is 4-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-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 Name4-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-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 CID123194180
Molecular FormulaC43H47FN2+2
Molecular Weight610.86 g/mol
Exact Mass610.37
IUPAC Name4-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(C=Cc1ccccc1-c1cccc[n+]1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H47FN2/c1-8-11-16-29-20-21-33-37-32(29)25-28-46-40(37)38-34(22-23-35(44)39(38)41(33,4)5)42(6,9-2)43(46,10-3)26-24-30-17-12-13-18-31(30)36-19-14-15-27-45(36)7/h12-15,17-28H,8-11,16H2,1-7H3/q+2
InChIKeyFOJXODSSAPVMQT-UHFFFAOYSA-N
XLogP9.91
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-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 123194180) is 4-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-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(C=Cc1ccccc1-c1cccc[n+]1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-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 FOJXODSSAPVMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47FN2/c1-8-11-16-29-20-21-33-37-32(29)25-28-46-40(37)38-34(22-23-35(44)39(38)41(33,4)5)42(6,9-2)43(46,10-3)26-24-30-17-12-13-18-31(30)36-19-14-15-27-45(36)7/h12-15,17-28H,8-11,16H2,1-7H3/q+2.
What are the key properties of 4-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-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-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-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 610.86 g/mol, XLogP of 9.91, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-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 123194180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).