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

C32H42N+ — CID 123365931

IUPAC6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
SMILESCCCCCc1ccc(C)c(-c2ccc3c(c2)-c2cccc[n+]2C(CC)(CC)C3(C)CC)c1
InChIInChI=1S/C32H42N/c1-7-11-12-15-25-18-17-24(5)27(22-25)26-19-20-29-28(23-26)30-16-13-14-21-33(30)32(9-3,10-4)31(29,6)8-2/h13-14,16-23H,7-12,15H2,1-6H3/q+1
InChIKeyBFTYDYAXGFTLDT-UHFFFAOYSA-N
MW440.70 g/mol
LogP8.55
Rot. Bonds8

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

6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium (PubChem CID 123365931) has the molecular formula C32H42N+ and a molecular weight of 440.70 g/mol. Its IUPAC name is 6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
PubChem CID123365931
Molecular FormulaC32H42N+
Molecular Weight440.70 g/mol
Exact Mass440.33
IUPAC Name6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
SMILESCCCCCc1ccc(C)c(-c2ccc3c(c2)-c2cccc[n+]2C(CC)(CC)C3(C)CC)c1
InChIInChI=1S/C32H42N/c1-7-11-12-15-25-18-17-24(5)27(22-25)26-19-20-29-28(23-26)30-16-13-14-21-33(30)32(9-3,10-4)31(29,6)8-2/h13-14,16-23H,7-12,15H2,1-6H3/q+1
InChIKeyBFTYDYAXGFTLDT-UHFFFAOYSA-N
XLogP8.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 58.55
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

6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
CID 123682053
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
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-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium
CID 123667283
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
6-butyl-9,10-diethyl-1,9,10-trimethylphenanthrene
CID 91539590
2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium
CID 123514326
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
2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123570013

Frequently Asked Questions

What is the IUPAC name of 6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium?
The IUPAC name of 6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium (CID 123365931) is 6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium.
What is the SMILES notation for 6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium?
The canonical SMILES for 6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium is CCCCCc1ccc(C)c(-c2ccc3c(c2)-c2cccc[n+]2C(CC)(CC)C3(C)CC)c1.
What is the InChIKey of 6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium?
The InChIKey is BFTYDYAXGFTLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N/c1-7-11-12-15-25-18-17-24(5)27(22-25)26-19-20-29-28(23-26)30-16-13-14-21-33(30)32(9-3,10-4)31(29,6)8-2/h13-14,16-23H,7-12,15H2,1-6H3/q+1.
What are the key properties of 6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium?
6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium has a molecular weight of 440.70 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium is sourced from PubChem (CID 123365931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).