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

C25H35FN+ — CID 123237775

IUPAC4-butyl-8,9,14-triethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene
SMILESCCCCc1ccc2c(c1)-c1cccc([n+]1CC)C(CC)(CF)C2(C)CC
InChIInChI=1S/C25H35FN/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/h11,13-17H,6-10,12,18H2,1-5H3/q+1
InChIKeyCFRWVWVTNXAUFA-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.30
Rot. Bonds7

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

4-butyl-8,9,14-triethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene (PubChem CID 123237775) has the molecular formula C25H35FN+ and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-butyl-8,9,14-triethyl-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-8,9,14-triethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene
PubChem CID123237775
Molecular FormulaC25H35FN+
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name4-butyl-8,9,14-triethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene
SMILESCCCCc1ccc2c(c1)-c1cccc([n+]1CC)C(CC)(CF)C2(C)CC
InChIInChI=1S/C25H35FN/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/h11,13-17H,6-10,12,18H2,1-5H3/q+1
InChIKeyCFRWVWVTNXAUFA-UHFFFAOYSA-N
XLogP6.30
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-8,9,14-triethyl-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-8,9,14-triethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene (CID 123237775) is 4-butyl-8,9,14-triethyl-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-8,9,14-triethyl-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-8,9,14-triethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene is CCCCc1ccc2c(c1)-c1cccc([n+]1CC)C(CC)(CF)C2(C)CC.
What is the InChIKey of 4-butyl-8,9,14-triethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene?
The InChIKey is CFRWVWVTNXAUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN/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/h11,13-17H,6-10,12,18H2,1-5H3/q+1.
What are the key properties of 4-butyl-8,9,14-triethyl-9-(fluoromethyl)-8-methyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene?
4-butyl-8,9,14-triethyl-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 368.56 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-8,9,14-triethyl-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 123237775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).