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

C38H40F4N4+2 — CID 91359189

IUPAC9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCC1(CCC[n+]2ccccc2-c2cc(C(F)(F)F)nn2C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]2C1(C)CC)C3(C)C
InChIInChI=1S/C38H40F4N4/c1-7-36(5)37(8-2,19-12-21-45-20-10-9-15-28(45)29-23-30(38(40,41)42)43-44(29)6)26-16-17-27(39)33-32(26)34-31-24(18-22-46(34)36)13-11-14-25(31)35(33,3)4/h9-11,13-18,20,22-23H,7-8,12,19,21H2,1-6H3/q+2
InChIKeyWFDSPDALXLSIIG-UHFFFAOYSA-N
MW628.76 g/mol
LogP8.55
Rot. Bonds7

About 9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene

9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene (PubChem CID 91359189) has the molecular formula C38H40F4N4+2 and a molecular weight of 628.76 g/mol. Its IUPAC name is 9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene.

Molecular Properties

Compound Name9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
PubChem CID91359189
Molecular FormulaC38H40F4N4+2
Molecular Weight628.76 g/mol
Exact Mass628.32
IUPAC Name9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCC1(CCC[n+]2ccccc2-c2cc(C(F)(F)F)nn2C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]2C1(C)CC)C3(C)C
InChIInChI=1S/C38H40F4N4/c1-7-36(5)37(8-2,19-12-21-45-20-10-9-15-28(45)29-23-30(38(40,41)42)43-44(29)6)26-16-17-27(39)33-32(26)34-31-24(18-22-46(34)36)13-11-14-25(31)35(33,3)4/h9-11,13-18,20,22-23H,7-8,12,19,21H2,1-6H3/q+2
InChIKeyWFDSPDALXLSIIG-UHFFFAOYSA-N
XLogP8.55
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The IUPAC name of 9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene (CID 91359189) is 9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene.
What is the SMILES notation for 9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The canonical SMILES for 9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene is CCC1(CCC[n+]2ccccc2-c2cc(C(F)(F)F)nn2C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]2C1(C)CC)C3(C)C.
What is the InChIKey of 9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The InChIKey is WFDSPDALXLSIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F4N4/c1-7-36(5)37(8-2,19-12-21-45-20-10-9-15-28(45)29-23-30(38(40,41)42)43-44(29)6)26-16-17-27(39)33-32(26)34-31-24(18-22-46(34)36)13-11-14-25(31)35(33,3)4/h9-11,13-18,20,22-23H,7-8,12,19,21H2,1-6H3/q+2.
What are the key properties of 9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene has a molecular weight of 628.76 g/mol, XLogP of 8.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene is sourced from PubChem (CID 91359189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).