8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene

C21H28N+ — CID 123387746

IUPAC8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
SMILESCC[n+]1c2cccc1C(C)(CC)C(C)(CC)c1ccccc1-2
InChIInChI=1S/C21H28N/c1-6-20(4)17-13-10-9-12-16(17)18-14-11-15-19(22(18)8-3)21(20,5)7-2/h9-15H,6-8H2,1-5H3/q+1
InChIKeyQLKLRGXPMVKYQF-UHFFFAOYSA-N
MW294.46 g/mol
LogP5.01
Rot. Bonds3

About 8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene

8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene (PubChem CID 123387746) has the molecular formula C21H28N+ and a molecular weight of 294.46 g/mol. Its IUPAC name is 8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
PubChem CID123387746
Molecular FormulaC21H28N+
Molecular Weight294.46 g/mol
Exact Mass294.22
IUPAC Name8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
SMILESCC[n+]1c2cccc1C(C)(CC)C(C)(CC)c1ccccc1-2
InChIInChI=1S/C21H28N/c1-6-20(4)17-13-10-9-12-16(17)18-14-11-15-19(22(18)8-3)21(20,5)7-2/h9-15H,6-8H2,1-5H3/q+1
InChIKeyQLKLRGXPMVKYQF-UHFFFAOYSA-N
XLogP5.01
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.01
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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Related Compounds

6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266
9-methyl-9-propylfluorene
CID 13283188
8,9-diethyl-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
CID 123201333
6,12-diethyl-6,12-dimethylindeno[1,2-b]fluorene
CID 144770955
9-ethyl-4,9-dimethylfluorene
CID 145360802
12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium
CID 123584089
6,7-diethyl-10-fluoro-6,7-dimethylbenzo[a]quinolizin-5-ium
CID 123834920
9-ethyl-9,10,10-trimethylanthracene
CID 91063128
9-ethyl-9-propylfluorene
CID 123584741
6-butyl-9,10-diethyl-1,9,10-trimethylphenanthrene
CID 91539590
2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 123294446
8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium
CID 123984092

Frequently Asked Questions

What is the IUPAC name of 8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
The IUPAC name of 8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene (CID 123387746) is 8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene.
What is the SMILES notation for 8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
The canonical SMILES for 8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene is CC[n+]1c2cccc1C(C)(CC)C(C)(CC)c1ccccc1-2.
What is the InChIKey of 8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
The InChIKey is QLKLRGXPMVKYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N/c1-6-20(4)17-13-10-9-12-16(17)18-14-11-15-19(22(18)8-3)21(20,5)7-2/h9-15H,6-8H2,1-5H3/q+1.
What are the key properties of 8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene has a molecular weight of 294.46 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene is sourced from PubChem (CID 123387746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).