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

C24H33FN+ — CID 123383730

IUPAC4-butyl-8,9-diethyl-9-(fluoromethyl)-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene
SMILESCCCCc1ccc2c(c1)-c1cccc([n+]1C)C(CC)(CF)C2(C)CC
InChIInChI=1S/C24H33FN/c1-6-9-11-18-14-15-20-19(16-18)21-12-10-13-22(26(21)5)24(8-3,17-25)23(20,4)7-2/h10,12-16H,6-9,11,17H2,1-5H3/q+1
InChIKeyFYQVYMPZCDBNEN-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.82
Rot. Bonds6

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

4-butyl-8,9-diethyl-9-(fluoromethyl)-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene (PubChem CID 123383730) has the molecular formula C24H33FN+ and a molecular weight of 354.53 g/mol. Its IUPAC name is 4-butyl-8,9-diethyl-9-(fluoromethyl)-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-butyl-8,9-diethyl-9-(fluoromethyl)-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene
PubChem CID123383730
Molecular FormulaC24H33FN+
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name4-butyl-8,9-diethyl-9-(fluoromethyl)-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene
SMILESCCCCc1ccc2c(c1)-c1cccc([n+]1C)C(CC)(CF)C2(C)CC
InChIInChI=1S/C24H33FN/c1-6-9-11-18-14-15-20-19(16-18)21-12-10-13-22(26(21)5)24(8-3,17-25)23(20,4)7-2/h10,12-16H,6-9,11,17H2,1-5H3/q+1
InChIKeyFYQVYMPZCDBNEN-UHFFFAOYSA-N
XLogP5.82
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-butyl-8,9-diethyl-9-(fluoromethyl)-8,14-dimethyl-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-8,9-diethyl-9-(fluoromethyl)-8,14-dimethyl-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-diethyl-9-(fluoromethyl)-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene (CID 123383730) is 4-butyl-8,9-diethyl-9-(fluoromethyl)-8,14-dimethyl-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-diethyl-9-(fluoromethyl)-8,14-dimethyl-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-diethyl-9-(fluoromethyl)-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene is CCCCc1ccc2c(c1)-c1cccc([n+]1C)C(CC)(CF)C2(C)CC.
What is the InChIKey of 4-butyl-8,9-diethyl-9-(fluoromethyl)-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene?
The InChIKey is FYQVYMPZCDBNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN/c1-6-9-11-18-14-15-20-19(16-18)21-12-10-13-22(26(21)5)24(8-3,17-25)23(20,4)7-2/h10,12-16H,6-9,11,17H2,1-5H3/q+1.
What are the key properties of 4-butyl-8,9-diethyl-9-(fluoromethyl)-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene?
4-butyl-8,9-diethyl-9-(fluoromethyl)-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene has a molecular weight of 354.53 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-8,9-diethyl-9-(fluoromethyl)-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 123383730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).