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

C40H44F4N4+2 — CID 123138864

IUPAC4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)CC(C[n+]1ccccc1-c1cc(C(F)(F)F)nn1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C40H44F4N4/c1-7-10-13-25-15-17-29-34-28(25)19-21-48-37(34)35-27(16-18-30(41)36(35)38(29,4)5)26(23-39(48,8-2)9-3)24-47-20-12-11-14-31(47)32-22-33(40(42,43)44)45-46(32)6/h11-12,14-22,26H,7-10,13,23-24H2,1-6H3/q+2
InChIKeyPDPUNMQEZMSPER-UHFFFAOYSA-N
MW656.81 g/mol
LogP9.32
Rot. Bonds8

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

4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene (PubChem CID 123138864) has the molecular formula C40H44F4N4+2 and a molecular weight of 656.81 g/mol. Its IUPAC name is 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene.

Molecular Properties

Compound Name4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
PubChem CID123138864
Molecular FormulaC40H44F4N4+2
Molecular Weight656.81 g/mol
Exact Mass656.35
IUPAC Name4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)CC(C[n+]1ccccc1-c1cc(C(F)(F)F)nn1C)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C40H44F4N4/c1-7-10-13-25-15-17-29-34-28(25)19-21-48-37(34)35-27(16-18-30(41)36(35)38(29,4)5)26(23-39(48,8-2)9-3)24-47-20-12-11-14-31(47)32-22-33(40(42,43)44)45-46(32)6/h11-12,14-22,26H,7-10,13,23-24H2,1-6H3/q+2
InChIKeyPDPUNMQEZMSPER-UHFFFAOYSA-N
XLogP9.32
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 59.32
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-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?
The IUPAC name of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene (CID 123138864) is 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene.
What is the SMILES notation for 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?
The canonical SMILES for 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene is CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)CC(C[n+]1ccccc1-c1cc(C(F)(F)F)nn1C)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?
The InChIKey is PDPUNMQEZMSPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F4N4/c1-7-10-13-25-15-17-29-34-28(25)19-21-48-37(34)35-27(16-18-30(41)36(35)38(29,4)5)26(23-39(48,8-2)9-3)24-47-20-12-11-14-31(47)32-22-33(40(42,43)44)45-46(32)6/h11-12,14-22,26H,7-10,13,23-24H2,1-6H3/q+2.
What are the key properties of 4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?
4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene has a molecular weight of 656.81 g/mol, XLogP of 9.32, 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-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene is sourced from PubChem (CID 123138864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).