6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium

C25H27FN+ — CID 123519733

IUPAC6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium
SMILESC=CC1(CC)[n+]2ccc3ccccc3c2-c2cc(C)c(F)cc2C1(C)CC
InChIInChI=1S/C25H27FN/c1-6-24(5)21-16-22(26)17(4)15-20(21)23-19-12-10-9-11-18(19)13-14-27(23)25(24,7-2)8-3/h7,9-16H,2,6,8H2,1,3-5H3/q+1
InChIKeyCXOQFMNUQXELFS-UHFFFAOYSA-N
MW360.50 g/mol
LogP6.21
Rot. Bonds3

About 6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium

6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 123519733) has the molecular formula C25H27FN+ and a molecular weight of 360.50 g/mol. Its IUPAC name is 6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID123519733
Molecular FormulaC25H27FN+
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium
SMILESC=CC1(CC)[n+]2ccc3ccccc3c2-c2cc(C)c(F)cc2C1(C)CC
InChIInChI=1S/C25H27FN/c1-6-24(5)21-16-22(26)17(4)15-20(21)23-19-12-10-9-11-18(19)13-14-27(23)25(24,7-2)8-3/h7,9-16H,2,6,8H2,1,3-5H3/q+1
InChIKeyCXOQFMNUQXELFS-UHFFFAOYSA-N
XLogP6.21
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium with MolForge

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Launch Full Analysis

Related Compounds

6-ethenyl-6,7-diethyl-2,3,7-trimethylnaphtho[1,2-a]quinolizin-5-ium
CID 123413121
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955
4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium
CID 123387981
11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium
CID 91327153
CID 123594591
CID 123594591
ethane;2,4,6,8-tetramethyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
CID 145473337
3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine
CID 123498858
1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium
CID 138975365
8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123918069
4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
CID 176956273
6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium
CID 123569412
6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123781734

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium (CID 123519733) is 6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium is C=CC1(CC)[n+]2ccc3ccccc3c2-c2cc(C)c(F)cc2C1(C)CC.
What is the InChIKey of 6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is CXOQFMNUQXELFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN/c1-6-24(5)21-16-22(26)17(4)15-20(21)23-19-12-10-9-11-18(19)13-14-27(23)25(24,7-2)8-3/h7,9-16H,2,6,8H2,1,3-5H3/q+1.
What are the key properties of 6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium?
6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 360.50 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 123519733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).