6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium

C22H22F2N+ — CID 170297629

IUPAC6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium
SMILESC=CC1C(CCC(=C)/C=C(\C)F)c2cc(F)ccc2-c2cccc[n+]21
InChIInChI=1S/C22H22F2N/c1-4-21-18(10-8-15(2)13-16(3)23)20-14-17(24)9-11-19(20)22-7-5-6-12-25(21)22/h4-7,9,11-14,18,21H,1-2,8,10H2,3H3/q+1/b16-13+
InChIKeyJTDBMCGMSUPGAJ-DTQAZKPQSA-N
MW338.42 g/mol
LogP5.81
Rot. Bonds5

About 6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium

6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium (PubChem CID 170297629) has the molecular formula C22H22F2N+ and a molecular weight of 338.42 g/mol. Its IUPAC name is 6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium
PubChem CID170297629
Molecular FormulaC22H22F2N+
Molecular Weight338.42 g/mol
Exact Mass338.17
IUPAC Name6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium
SMILESC=CC1C(CCC(=C)/C=C(\C)F)c2cc(F)ccc2-c2cccc[n+]21
InChIInChI=1S/C22H22F2N/c1-4-21-18(10-8-15(2)13-16(3)23)20-14-17(24)9-11-19(20)22-7-5-6-12-25(21)22/h4-7,9,11-14,18,21H,1-2,8,10H2,3H3/q+1/b16-13+
InChIKeyJTDBMCGMSUPGAJ-DTQAZKPQSA-N
XLogP5.81
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.42
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium?
The IUPAC name of 6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium (CID 170297629) is 6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium.
What is the SMILES notation for 6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium?
The canonical SMILES for 6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium is C=CC1C(CCC(=C)/C=C(\C)F)c2cc(F)ccc2-c2cccc[n+]21.
What is the InChIKey of 6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium?
The InChIKey is JTDBMCGMSUPGAJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H22F2N/c1-4-21-18(10-8-15(2)13-16(3)23)20-14-17(24)9-11-19(20)22-7-5-6-12-25(21)22/h4-7,9,11-14,18,21H,1-2,8,10H2,3H3/q+1/b16-13+.
What are the key properties of 6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium?
6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium has a molecular weight of 338.42 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-9-fluoro-7-[(E)-5-fluoro-3-methylidenehex-4-enyl]-6,7-dihydrobenzo[a]quinolizin-5-ium is sourced from PubChem (CID 170297629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).