7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium

C28H35FN+ — CID 123319071

IUPAC7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium
SMILESCCCCC1(CC)c2cc(F)c(-c3ccccc3)cc2C2=[N+](CC(C)C=C2)C1CC
InChIInChI=1S/C28H35FN/c1-5-8-16-28(7-3)24-18-25(29)22(21-12-10-9-11-13-21)17-23(24)26-15-14-20(4)19-30(26)27(28)6-2/h9-15,17-18,20,27H,5-8,16,19H2,1-4H3/q+1
InChIKeyHLPXFTFKKQYUJI-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.13
Rot. Bonds6

About 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium

7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium (PubChem CID 123319071) has the molecular formula C28H35FN+ and a molecular weight of 404.59 g/mol. Its IUPAC name is 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium
PubChem CID123319071
Molecular FormulaC28H35FN+
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Name7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium
SMILESCCCCC1(CC)c2cc(F)c(-c3ccccc3)cc2C2=[N+](CC(C)C=C2)C1CC
InChIInChI=1S/C28H35FN/c1-5-8-16-28(7-3)24-18-25(29)22(21-12-10-9-11-13-21)17-23(24)26-15-14-20(4)19-30(26)27(28)6-2/h9-15,17-18,20,27H,5-8,16,19H2,1-4H3/q+1
InChIKeyHLPXFTFKKQYUJI-UHFFFAOYSA-N
XLogP7.13
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.13
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 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium?
The IUPAC name of 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium (CID 123319071) is 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium.
What is the SMILES notation for 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium?
The canonical SMILES for 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium is CCCCC1(CC)c2cc(F)c(-c3ccccc3)cc2C2=[N+](CC(C)C=C2)C1CC.
What is the InChIKey of 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium?
The InChIKey is HLPXFTFKKQYUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN/c1-5-8-16-28(7-3)24-18-25(29)22(21-12-10-9-11-13-21)17-23(24)26-15-14-20(4)19-30(26)27(28)6-2/h9-15,17-18,20,27H,5-8,16,19H2,1-4H3/q+1.
What are the key properties of 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium?
7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium has a molecular weight of 404.59 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-4,6-dihydro-3H-benzo[a]quinolizin-5-ium is sourced from PubChem (CID 123319071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).