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

C52H66N2+2 — CID 123757910

IUPAC2-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
SMILESCCCCc1cc[n+]2c(c1)-c1ccccc1C(CC)(CCC[n+]1ccc(-c3ccccc3)cc1-c1cc3c(cc1C)C(C)(C)C(C)(C)C3(C)C)C2(C)CC
InChIInChI=1S/C52H66N2/c1-12-15-22-38-27-32-54-47(34-38)41-25-19-20-26-43(41)52(14-3,51(54,11)13-2)29-21-30-53-31-28-40(39-23-17-16-18-24-39)35-46(53)42-36-45-44(33-37(42)4)48(5,6)50(9,10)49(45,7)8/h16-20,23-28,31-36H,12-15,21-22,29-30H2,1-11H3/q+2
InChIKeyRTAYRQIJQIZEOI-UHFFFAOYSA-N
MW719.11 g/mol
LogP12.78
Rot. Bonds11

About 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

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 (PubChem CID 123757910) has the molecular formula C52H66N2+2 and a molecular weight of 719.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123757910
Molecular FormulaC52H66N2+2
Molecular Weight719.11 g/mol
Exact Mass718.52
IUPAC Name2-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
SMILESCCCCc1cc[n+]2c(c1)-c1ccccc1C(CC)(CCC[n+]1ccc(-c3ccccc3)cc1-c1cc3c(cc1C)C(C)(C)C(C)(C)C3(C)C)C2(C)CC
InChIInChI=1S/C52H66N2/c1-12-15-22-38-27-32-54-47(34-38)41-25-19-20-26-43(41)52(14-3,51(54,11)13-2)29-21-30-53-31-28-40(39-23-17-16-18-24-39)35-46(53)42-36-45-44(33-37(42)4)48(5,6)50(9,10)49(45,7)8/h16-20,23-28,31-36H,12-15,21-22,29-30H2,1-11H3/q+2
InChIKeyRTAYRQIJQIZEOI-UHFFFAOYSA-N
XLogP12.78
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.11
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-butyl-6,7-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 with MolForge

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Related Compounds

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-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 156646962
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
(6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium
CID 174354456
3-(2-butylphenyl)-7-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2,6-dimethylbenzo[a]quinolizin-5-ium
CID 91322756
2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium
CID 123640213
2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium
CID 123354635
4-butyl-1-(1,2-diethyl-2-methylcyclobutyl)-2-phenylpyridin-1-ium
CID 123759283
2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium
CID 123514326
15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene
CID 123738720
10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium
CID 123820149
2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
CID 123556563

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cc[n+]2c(c1)-c1ccccc1C(CC)(CCC[n+]1ccc(-c3ccccc3)cc1-c1cc3c(cc1C)C(C)(C)C(C)(C)C3(C)C)C2(C)CC.
What is the InChIKey of 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?
The InChIKey is RTAYRQIJQIZEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N2/c1-12-15-22-38-27-32-54-47(34-38)41-25-19-20-26-43(41)52(14-3,51(54,11)13-2)29-21-30-53-31-28-40(39-23-17-16-18-24-39)35-46(53)42-36-45-44(33-37(42)4)48(5,6)50(9,10)49(45,7)8/h16-20,23-28,31-36H,12-15,21-22,29-30H2,1-11H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 719.11 g/mol, XLogP of 12.78, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123757910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).