12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium

C32H46N+ — CID 123584089

IUPAC12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium
SMILESCCC1(C)C2=C(c3cccc[n+]3C1(C)CC)C(CC(C)(C)C)(CC(C)(C)C)c1ccccc12
InChIInChI=1S/C32H46N/c1-11-30(9)26-23-17-13-14-18-24(23)32(21-28(3,4)5,22-29(6,7)8)27(26)25-19-15-16-20-33(25)31(30,10)12-2/h13-20H,11-12,21-22H2,1-10H3/q+1
InChIKeyNEZHZYIZENZSCD-UHFFFAOYSA-N
MW444.73 g/mol
LogP8.56
Rot. Bonds4

About 12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium

12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium (PubChem CID 123584089) has the molecular formula C32H46N+ and a molecular weight of 444.73 g/mol. Its IUPAC name is 12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium.

Molecular Properties

Compound Name12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium
PubChem CID123584089
Molecular FormulaC32H46N+
Molecular Weight444.73 g/mol
Exact Mass444.36
IUPAC Name12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium
SMILESCCC1(C)C2=C(c3cccc[n+]3C1(C)CC)C(CC(C)(C)C)(CC(C)(C)C)c1ccccc12
InChIInChI=1S/C32H46N/c1-11-30(9)26-23-17-13-14-18-24(23)32(21-28(3,4)5,22-29(6,7)8)27(26)25-19-15-16-20-33(25)31(30,10)12-2/h13-20H,11-12,21-22H2,1-10H3/q+1
InChIKeyNEZHZYIZENZSCD-UHFFFAOYSA-N
XLogP8.56
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium with MolForge

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Related Compounds

6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266
6,7-diethyl-10-fluoro-6,7-dimethylbenzo[a]quinolizin-5-ium
CID 123834920
2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium
CID 123514326
8,9,14-triethyl-8,9-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
CID 123387746
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
9-ethyl-9-propylfluorene
CID 123584741
1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123981776
8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 159940627
5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene
CID 123775962
6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium
CID 91273331
(9-ethylfluoren-9-yl)methanethiol
CID 167224564
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955

Frequently Asked Questions

What is the IUPAC name of 12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium?
The IUPAC name of 12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium (CID 123584089) is 12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium.
What is the SMILES notation for 12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium?
The canonical SMILES for 12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium is CCC1(C)C2=C(c3cccc[n+]3C1(C)CC)C(CC(C)(C)C)(CC(C)(C)C)c1ccccc12.
What is the InChIKey of 12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium?
The InChIKey is NEZHZYIZENZSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N/c1-11-30(9)26-23-17-13-14-18-24(23)32(21-28(3,4)5,22-29(6,7)8)27(26)25-19-15-16-20-33(25)31(30,10)12-2/h13-20H,11-12,21-22H2,1-10H3/q+1.
What are the key properties of 12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium?
12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium has a molecular weight of 444.73 g/mol, XLogP of 8.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium is sourced from PubChem (CID 123584089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).