2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium

C29H40N+ — CID 123514326

IUPAC2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium
SMILESCCCCc1cc[n+]2c(c1)C1=C(c3ccccc3C1(C)C)C(C)(CC)C2(CC)CC
InChIInChI=1S/C29H40N/c1-8-12-15-21-18-19-30-24(20-21)26-25(28(7,9-2)29(30,10-3)11-4)22-16-13-14-17-23(22)27(26,5)6/h13-14,16-20H,8-12,15H2,1-7H3/q+1
InChIKeyQZOUMTGUSZTPIY-UHFFFAOYSA-N
MW402.65 g/mol
LogP7.46
Rot. Bonds6

About 2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium

2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium (PubChem CID 123514326) has the molecular formula C29H40N+ and a molecular weight of 402.65 g/mol. Its IUPAC name is 2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium.

Molecular Properties

Compound Name2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium
PubChem CID123514326
Molecular FormulaC29H40N+
Molecular Weight402.65 g/mol
Exact Mass402.32
IUPAC Name2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium
SMILESCCCCc1cc[n+]2c(c1)C1=C(c3ccccc3C1(C)C)C(C)(CC)C2(CC)CC
InChIInChI=1S/C29H40N/c1-8-12-15-21-18-19-30-24(20-21)26-25(28(7,9-2)29(30,10-3)11-4)22-16-13-14-17-23(22)27(26,5)6/h13-14,16-20H,8-12,15H2,1-7H3/q+1
InChIKeyQZOUMTGUSZTPIY-UHFFFAOYSA-N
XLogP7.46
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium with MolForge

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Launch Full Analysis

Related Compounds

2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 156646962
2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
CID 123556563
6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123842391
10-butyl-6,6,7-triethyl-3-fluoro-7-methylbenzo[a]quinolizin-5-ium
CID 123226875
4-butyl-1-(1,2-diethyl-2-methylcyclobutyl)-2-phenylpyridin-1-ium
CID 123759283
6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
CID 123682053
6-butyl-9,10-diethyl-1,9,10-trimethylphenanthrene
CID 91539590
2-butyl-6,7-diethyl-7-[3-[2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-4-phenylpyridin-1-ium-1-yl]propyl]-6-methylbenzo[a]quinolizin-5-ium
CID 123757910
2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123570013
12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium
CID 123584089
6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123372235

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium?
The IUPAC name of 2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium (CID 123514326) is 2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium.
What is the SMILES notation for 2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium?
The canonical SMILES for 2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium is CCCCc1cc[n+]2c(c1)C1=C(c3ccccc3C1(C)C)C(C)(CC)C2(CC)CC.
What is the InChIKey of 2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium?
The InChIKey is QZOUMTGUSZTPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N/c1-8-12-15-21-18-19-30-24(20-21)26-25(28(7,9-2)29(30,10-3)11-4)22-16-13-14-17-23(22)27(26,5)6/h13-14,16-20H,8-12,15H2,1-7H3/q+1.
What are the key properties of 2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium?
2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium has a molecular weight of 402.65 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium is sourced from PubChem (CID 123514326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).