6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium

C18H22N+ — CID 91273331

IUPAC6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium
SMILESCCC1(CC)C(C)c2ccccc2-c2cccc[n+]21
InChIInChI=1S/C18H22N/c1-4-18(5-2)14(3)15-10-6-7-11-16(15)17-12-8-9-13-19(17)18/h6-14H,4-5H2,1-3H3/q+1
InChIKeyPNQBEUKEYNNETJ-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.27
Rot. Bonds2

About 6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium

6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium (PubChem CID 91273331) has the molecular formula C18H22N+ and a molecular weight of 252.38 g/mol. Its IUPAC name is 6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium
PubChem CID91273331
Molecular FormulaC18H22N+
Molecular Weight252.38 g/mol
Exact Mass252.17
IUPAC Name6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium
SMILESCCC1(CC)C(C)c2ccccc2-c2cccc[n+]21
InChIInChI=1S/C18H22N/c1-4-18(5-2)14(3)15-10-6-7-11-16(15)17-12-8-9-13-19(17)18/h6-14H,4-5H2,1-3H3/q+1
InChIKeyPNQBEUKEYNNETJ-UHFFFAOYSA-N
XLogP4.27
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.27
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

1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium
CID 123927657
2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 123294446
6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium
CID 123925570
2,2-diethyl-3-[2-(1-methylpyridin-1-ium-2-yl)phenyl]-9-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-10-one
CID 156896733
6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266
7,7-dimethyl-5-phenyl-2-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)indeno[2,1-b]carbazole
CID 123417892
ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene
CID 177317757
8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 159940627
13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 123926407
6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 175628539
2,2-difluoro-3-methyl-3H-inden-1-one
CID 130383048
10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium
CID 123442926

Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium?
The IUPAC name of 6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium (CID 91273331) is 6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium.
What is the SMILES notation for 6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium?
The canonical SMILES for 6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium is CCC1(CC)C(C)c2ccccc2-c2cccc[n+]21.
What is the InChIKey of 6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium?
The InChIKey is PNQBEUKEYNNETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N/c1-4-18(5-2)14(3)15-10-6-7-11-16(15)17-12-8-9-13-19(17)18/h6-14H,4-5H2,1-3H3/q+1.
What are the key properties of 6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium?
6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium has a molecular weight of 252.38 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium is sourced from PubChem (CID 91273331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).