3-butyl-9-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

C41H47FN4+2 — CID 123485936

IUPAC3-butyl-9-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(C=C[n+]1ccccc1-c1cc(C)nn1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C41H47FN4/c1-9-12-15-28-25-29-19-22-46-38-35(29)31(26-28)39(5,6)37-32(42)18-17-30(36(37)38)40(7,10-2)41(46,11-3)20-23-45-21-14-13-16-33(45)34-24-27(4)43-44(34)8/h13-14,16-26H,9-12,15H2,1-8H3/q+2
InChIKeyILLOFDMELDDUFV-UHFFFAOYSA-N
MW614.85 g/mol
LogP8.87
Rot. Bonds8

About 3-butyl-9-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 123485936) has the molecular formula C41H47FN4+2 and a molecular weight of 614.85 g/mol. Its IUPAC name is 3-butyl-9-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 Name3-butyl-9-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 CID123485936
Molecular FormulaC41H47FN4+2
Molecular Weight614.85 g/mol
Exact Mass614.38
IUPAC Name3-butyl-9-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(C=C[n+]1ccccc1-c1cc(C)nn1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C41H47FN4/c1-9-12-15-28-25-29-19-22-46-38-35(29)31(26-28)39(5,6)37-32(42)18-17-30(36(37)38)40(7,10-2)41(46,11-3)20-23-45-21-14-13-16-33(45)34-24-27(4)43-44(34)8/h13-14,16-26H,9-12,15H2,1-8H3/q+2
InChIKeyILLOFDMELDDUFV-UHFFFAOYSA-N
XLogP8.87
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.85
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butyl-9-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-9-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 123485936) is 3-butyl-9-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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(C=C[n+]1ccccc1-c1cc(C)nn1C)(CC)C(C)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-9-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 ILLOFDMELDDUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN4/c1-9-12-15-28-25-29-19-22-46-38-35(29)31(26-28)39(5,6)37-32(42)18-17-30(36(37)38)40(7,10-2)41(46,11-3)20-23-45-21-14-13-16-33(45)34-24-27(4)43-44(34)8/h13-14,16-26H,9-12,15H2,1-8H3/q+2.
What are the key properties of 3-butyl-9-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 614.85 g/mol, XLogP of 8.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9-[2-[2-(2,5-dimethylpyrazol-3-yl)pyridin-1-ium-1-yl]ethenyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-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 123485936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).