4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene

C25H33FN+ — CID 123920160

IUPAC4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene
SMILESC=C[n+]1c2cccc1C(CC)(CF)C(C)(CC)c1ccc(CCCC)cc1-2
InChIInChI=1S/C25H33FN/c1-6-10-12-19-15-16-21-20(17-19)22-13-11-14-23(27(22)9-4)25(8-3,18-26)24(21,5)7-2/h9,11,13-17H,4,6-8,10,12,18H2,1-3,5H3/q+1
InChIKeyDMCNYLLTQCHNMF-UHFFFAOYSA-N
MW366.54 g/mol
LogP6.38
Rot. Bonds7

About 4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene

4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene (PubChem CID 123920160) has the molecular formula C25H33FN+ and a molecular weight of 366.54 g/mol. Its IUPAC name is 4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene
PubChem CID123920160
Molecular FormulaC25H33FN+
Molecular Weight366.54 g/mol
Exact Mass366.26
IUPAC Name4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene
SMILESC=C[n+]1c2cccc1C(CC)(CF)C(C)(CC)c1ccc(CCCC)cc1-2
InChIInChI=1S/C25H33FN/c1-6-10-12-19-15-16-21-20(17-19)22-13-11-14-23(27(22)9-4)25(8-3,18-26)24(21,5)7-2/h9,11,13-17H,4,6-8,10,12,18H2,1-3,5H3/q+1
InChIKeyDMCNYLLTQCHNMF-UHFFFAOYSA-N
XLogP6.38
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene (CID 123920160) is 4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene is C=C[n+]1c2cccc1C(CC)(CF)C(C)(CC)c1ccc(CCCC)cc1-2.
What is the InChIKey of 4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene?
The InChIKey is DMCNYLLTQCHNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN/c1-6-10-12-19-15-16-21-20(17-19)22-13-11-14-23(27(22)9-4)25(8-3,18-26)24(21,5)7-2/h9,11,13-17H,4,6-8,10,12,18H2,1-3,5H3/q+1.
What are the key properties of 4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene?
4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene has a molecular weight of 366.54 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-14-ethenyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 123920160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).