4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene

C40H42F4N4+2 — CID 123341182

IUPAC4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C=C(Cn1nc(C(F)(F)F)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C40H42F4N4/c1-7-10-13-25-15-17-29-34-28(25)19-21-47-37(34)35-27(16-18-30(41)36(35)38(29,4)5)26(23-39(47,8-2)9-3)24-48-32(22-33(45-48)40(42,43)44)31-14-11-12-20-46(31)6/h11-12,14-23H,7-10,13,24H2,1-6H3/q+2
InChIKeyPMFRGNOKYBOQIG-UHFFFAOYSA-N
MW654.80 g/mol
LogP9.23
Rot. Bonds8

About 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene

4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene (PubChem CID 123341182) has the molecular formula C40H42F4N4+2 and a molecular weight of 654.80 g/mol. Its IUPAC name is 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene.

Molecular Properties

Compound Name4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
PubChem CID123341182
Molecular FormulaC40H42F4N4+2
Molecular Weight654.80 g/mol
Exact Mass654.33
IUPAC Name4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C=C(Cn1nc(C(F)(F)F)cc1-c1cccc[n+]1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C40H42F4N4/c1-7-10-13-25-15-17-29-34-28(25)19-21-47-37(34)35-27(16-18-30(41)36(35)38(29,4)5)26(23-39(47,8-2)9-3)24-48-32(22-33(45-48)40(42,43)44)31-14-11-12-20-46(31)6/h11-12,14-23H,7-10,13,24H2,1-6H3/q+2
InChIKeyPMFRGNOKYBOQIG-UHFFFAOYSA-N
XLogP9.23
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 59.23
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-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene with MolForge

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Related Compounds

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7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(4-fluorophenyl)-4-pyridinyl]quinolin-4-amine
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US20230339900, Example 107
CID 162760847
5-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
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Frequently Asked Questions

What is the IUPAC name of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene?
The IUPAC name of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene (CID 123341182) is 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene.
What is the SMILES notation for 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene?
The canonical SMILES for 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene is CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C=C(Cn1nc(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-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene?
The InChIKey is PMFRGNOKYBOQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F4N4/c1-7-10-13-25-15-17-29-34-28(25)19-21-47-37(34)35-27(16-18-30(41)36(35)38(29,4)5)26(23-39(47,8-2)9-3)24-48-32(22-33(45-48)40(42,43)44)31-14-11-12-20-46(31)6/h11-12,14-23H,7-10,13,24H2,1-6H3/q+2.
What are the key properties of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene?
4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene has a molecular weight of 654.80 g/mol, XLogP of 9.23, 8 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-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene is sourced from PubChem (CID 123341182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).