6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium

C33H44N+ — CID 123682053

IUPAC6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
SMILESCCCCCc1ccc(C)c(-c2ccc3c(c2)-c2cccc[n+]2C(CC)(CCC)C3(C)CC)c1
InChIInChI=1S/C33H44N/c1-7-11-12-15-26-18-17-25(5)28(23-26)27-19-20-30-29(24-27)31-16-13-14-22-34(31)33(10-4,21-8-2)32(30,6)9-3/h13-14,16-20,22-24H,7-12,15,21H2,1-6H3/q+1
InChIKeyYLGLBTKQLXDKPZ-UHFFFAOYSA-N
MW454.72 g/mol
LogP8.94
Rot. Bonds9

About 6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium

6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium (PubChem CID 123682053) has the molecular formula C33H44N+ and a molecular weight of 454.72 g/mol. Its IUPAC name is 6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
PubChem CID123682053
Molecular FormulaC33H44N+
Molecular Weight454.72 g/mol
Exact Mass454.35
IUPAC Name6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
SMILESCCCCCc1ccc(C)c(-c2ccc3c(c2)-c2cccc[n+]2C(CC)(CCC)C3(C)CC)c1
InChIInChI=1S/C33H44N/c1-7-11-12-15-26-18-17-25(5)28(23-26)27-19-20-30-29(24-27)31-16-13-14-22-34(31)33(10-4,21-8-2)32(30,6)9-3/h13-14,16-20,22-24H,7-12,15,21H2,1-6H3/q+1
InChIKeyYLGLBTKQLXDKPZ-UHFFFAOYSA-N
XLogP8.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium
CID 123667283
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
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
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
6-butyl-9,10-diethyl-1,9,10-trimethylphenanthrene
CID 91539590
6,7-diethyl-10-fluoro-6,7-dimethylbenzo[a]quinolizin-5-ium
CID 123834920
10-[3-[3-[3-(3-butylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]-6-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123432091
9-butyl-7-[1-[2-(2,5-dimethyl-4-phenylphenyl)pyridin-1-ium-1-yl]propan-2-yl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium
CID 123649214
9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium
CID 123198924
2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium
CID 123514326

Frequently Asked Questions

What is the IUPAC name of 6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium?
The IUPAC name of 6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium (CID 123682053) is 6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium.
What is the SMILES notation for 6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium?
The canonical SMILES for 6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium is CCCCCc1ccc(C)c(-c2ccc3c(c2)-c2cccc[n+]2C(CC)(CCC)C3(C)CC)c1.
What is the InChIKey of 6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium?
The InChIKey is YLGLBTKQLXDKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N/c1-7-11-12-15-26-18-17-25(5)28(23-26)27-19-20-30-29(24-27)31-16-13-14-22-34(31)33(10-4,21-8-2)32(30,6)9-3/h13-14,16-20,22-24H,7-12,15,21H2,1-6H3/q+1.
What are the key properties of 6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium?
6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium has a molecular weight of 454.72 g/mol, XLogP of 8.94, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium is sourced from PubChem (CID 123682053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).