3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium

C25H28N+ — CID 123959136

IUPAC3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium
SMILESCCC1(CC)Cc2ccccc2-c2ccc(-c3c(C)cccc3C)c[n+]21
InChIInChI=1S/C25H28N/c1-5-25(6-2)16-20-12-7-8-13-22(20)23-15-14-21(17-26(23)25)24-18(3)10-9-11-19(24)4/h7-15,17H,5-6,16H2,1-4H3/q+1
InChIKeyYNAFPOSXAHATCR-UHFFFAOYSA-N
MW342.51 g/mol
LogP6.00
Rot. Bonds3

About 3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium

3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium (PubChem CID 123959136) has the molecular formula C25H28N+ and a molecular weight of 342.51 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium
PubChem CID123959136
Molecular FormulaC25H28N+
Molecular Weight342.51 g/mol
Exact Mass342.22
IUPAC Name3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium
SMILESCCC1(CC)Cc2ccccc2-c2ccc(-c3c(C)cccc3C)c[n+]21
InChIInChI=1S/C25H28N/c1-5-25(6-2)16-20-12-7-8-13-22(20)23-15-14-21(17-26(23)25)24-18(3)10-9-11-19(24)4/h7-15,17H,5-6,16H2,1-4H3/q+1
InChIKeyYNAFPOSXAHATCR-UHFFFAOYSA-N
XLogP6.00
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 56.00
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

6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium
CID 123727541
15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene
CID 123953065
9,9-diethyl-4-methylfluorene
CID 145474512
2,2-diethyl-9-methyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4(15),5,7,9,12-hexaene
CID 91288858
8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium
CID 90962561
9-ethyl-4,9-dimethylfluorene
CID 145360802
1-methyl-2-(2-methylphenyl)-3-(4-methylphenyl)benzene
CID 144785199
4,5-dimethyl-9H-fluorene
CID 14389533
2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 156646962
2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione
CID 70480470
5-(2-ethyl-6-methylphenyl)-1,3-dihydroindol-2-one
CID 122662664
1-methyl-6H-benzo[c]thiochromene
CID 166919119

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium?
The IUPAC name of 3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium (CID 123959136) is 3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium?
The canonical SMILES for 3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium is CCC1(CC)Cc2ccccc2-c2ccc(-c3c(C)cccc3C)c[n+]21.
What is the InChIKey of 3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium?
The InChIKey is YNAFPOSXAHATCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N/c1-5-25(6-2)16-20-12-7-8-13-22(20)23-15-14-21(17-26(23)25)24-18(3)10-9-11-19(24)4/h7-15,17H,5-6,16H2,1-4H3/q+1.
What are the key properties of 3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium?
3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium has a molecular weight of 342.51 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium is sourced from PubChem (CID 123959136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).