4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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

C39H42F4N4+2 — CID 123678163

IUPAC4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(C)(n1nc(C(F)(F)F)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C39H42F4N4/c1-8-11-14-24-16-17-26-32-25(24)20-22-46-35(32)33-27(18-19-28(40)34(33)36(26,4)5)37(6,38(46,9-2)10-3)47-30(23-31(44-47)39(41,42)43)29-15-12-13-21-45(29)7/h12-13,15-23H,8-11,14H2,1-7H3/q+2
InChIKeyJHLAJTGECORJDI-UHFFFAOYSA-N
MW642.79 g/mol
LogP8.91
Rot. Bonds7

About 4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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

4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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 123678163) has the molecular formula C39H42F4N4+2 and a molecular weight of 642.79 g/mol. Its IUPAC name is 4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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 Name4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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 CID123678163
Molecular FormulaC39H42F4N4+2
Molecular Weight642.79 g/mol
Exact Mass642.33
IUPAC Name4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(C)(n1nc(C(F)(F)F)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C39H42F4N4/c1-8-11-14-24-16-17-26-32-25(24)20-22-46-35(32)33-27(18-19-28(40)34(33)36(26,4)5)37(6,38(46,9-2)10-3)47-30(23-31(44-47)39(41,42)43)29-15-12-13-21-45(29)7/h12-13,15-23H,8-11,14H2,1-7H3/q+2
InChIKeyJHLAJTGECORJDI-UHFFFAOYSA-N
XLogP8.91
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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 4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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 123678163) is 4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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 4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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 4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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 CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(C)(n1nc(C(F)(F)F)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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 JHLAJTGECORJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F4N4/c1-8-11-14-24-16-17-26-32-25(24)20-22-46-35(32)33-27(18-19-28(40)34(33)36(26,4)5)37(6,38(46,9-2)10-3)47-30(23-31(44-47)39(41,42)43)29-15-12-13-21-45(29)7/h12-13,15-23H,8-11,14H2,1-7H3/q+2.
What are the key properties of 4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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?
4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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 642.79 g/mol, XLogP of 8.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9,9-diethyl-14-fluoro-10,19,19-trimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-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 123678163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).