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

C28H33FN+ — CID 123801194

IUPAC7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium
SMILESCCCCC1(CC)c2cc(F)c(-c3ccccc3)cc2-c2ccc(C)c[n+]2C1CC
InChIInChI=1S/C28H33FN/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/h9-15,17-19,27H,5-8,16H2,1-4H3/q+1
InChIKeyXKEYJVHOAIFCPM-UHFFFAOYSA-N
MW402.58 g/mol
LogP7.56
Rot. Bonds6

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

7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium (PubChem CID 123801194) has the molecular formula C28H33FN+ and a molecular weight of 402.58 g/mol. Its IUPAC name is 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium
PubChem CID123801194
Molecular FormulaC28H33FN+
Molecular Weight402.58 g/mol
Exact Mass402.26
IUPAC Name7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium
SMILESCCCCC1(CC)c2cc(F)c(-c3ccccc3)cc2-c2ccc(C)c[n+]2C1CC
InChIInChI=1S/C28H33FN/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/h9-15,17-19,27H,5-8,16H2,1-4H3/q+1
InChIKeyXKEYJVHOAIFCPM-UHFFFAOYSA-N
XLogP7.56
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile
CID 123191078
4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123914454
4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123743723
4-butyl-9-[2-[1-[5-[3-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2-methylphenyl]isoquinolin-2-ium-2-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123914366
3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 59725414
7,7-diethyl-6-[2-[2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]ethyl]-2-pentyl-3-phenyl-6H-benzo[a]quinolizin-5-ium
CID 90919421
2-fluoro-4-[4-pentyl-4-(4-propylcyclohexyl)cyclohexyl]-1-phenylbenzene
CID 69196530
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
1,4-difluoro-2-methyl-5-(4-methylphenyl)benzene
CID 23542780
1,1'-biphenyl;1-bromobutane
CID 174623341
2-[3-(2,5-diphenylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene
CID 140686916
2-[3-(2,5-diphenylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]-7-methyl-9,9-dioctylfluorene
CID 123179405

Frequently Asked Questions

What is the IUPAC name of 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium?
The IUPAC name of 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium (CID 123801194) is 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium.
What is the SMILES notation for 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium?
The canonical SMILES for 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium is CCCCC1(CC)c2cc(F)c(-c3ccccc3)cc2-c2ccc(C)c[n+]2C1CC.
What is the InChIKey of 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium?
The InChIKey is XKEYJVHOAIFCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN/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/h9-15,17-19,27H,5-8,16H2,1-4H3/q+1.
What are the key properties of 7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium?
7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium has a molecular weight of 402.58 g/mol, XLogP of 7.56, 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-6H-benzo[a]quinolizin-5-ium is sourced from PubChem (CID 123801194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).