6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium

C32H42NO2+ — CID 91347039

About 6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium

6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium (PubChem CID 91347039) has the molecular formula C32H42NO2+ and a molecular weight of 472.69 g/mol. Its IUPAC name is 6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium.

Molecular Properties

• Compound Name: 6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium
• PubChem CID: 91347039
• Molecular Formula: C32H42NO2+
• Molecular Weight: 472.69 g/mol
• Exact Mass: 472.32
• IUPAC Name: 6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium
• SMILES: CCC1(CC)C(=CCOC(C)CC(C)(C)OC)c2c(C)cc(C)cc2-c2ccc3ccccc3[n+]21
• InChI: InChI=1S/C32H42NO2/c1-9-32(10-2)27(17-18-35-24(5)21-31(6,7)34-8)30-23(4)19-22(3)20-26(30)29-16-15-25-13-11-12-14-28(25)33(29)32/h11-17,19-20,24H,9-10,18,21H2,1-8H3/q+1
• InChIKey: XHIHNIFJSFVCLK-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 22.34 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.69
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium?

The IUPAC name of 6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium (CID 91347039) is 6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium.

What is the SMILES notation for 6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium?

The canonical SMILES for 6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium is CCC1(CC)C(=CCOC(C)CC(C)(C)OC)c2c(C)cc(C)cc2-c2ccc3ccccc3[n+]21.

What is the InChIKey of 6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium?

The InChIKey is XHIHNIFJSFVCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42NO2/c1-9-32(10-2)27(17-18-35-24(5)21-31(6,7)34-8)30-23(4)19-22(3)20-26(30)29-16-15-25-13-11-12-14-28(25)33(29)32/h11-17,19-20,24H,9-10,18,21H2,1-8H3/q+1.

What are the key properties of 6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium?

6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium has a molecular weight of 472.69 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-diethyl-7-[2-(4-methoxy-4-methylpentan-2-yl)oxyethylidene]-8,10-dimethylisoquinolino[2,1-a]quinolin-5-ium is sourced from PubChem (CID 91347039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).