6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium

C21H22N+ — CID 46930745

IUPAC6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
SMILESCC(C)Cc1cc2ccccc2c2[n+]1CCc1ccccc1-2
InChIInChI=1S/C21H22N/c1-15(2)13-18-14-17-8-4-6-10-20(17)21-19-9-5-3-7-16(19)11-12-22(18)21/h3-10,14-15H,11-13H2,1-2H3/q+1
InChIKeyZWHVHVDHSXZXBM-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.55
Rot. Bonds2

About 6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium

6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 46930745) has the molecular formula C21H22N+ and a molecular weight of 288.41 g/mol. Its IUPAC name is 6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID46930745
Molecular FormulaC21H22N+
Molecular Weight288.41 g/mol
Exact Mass288.17
IUPAC Name6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
SMILESCC(C)Cc1cc2ccccc2c2[n+]1CCc1ccccc1-2
InChIInChI=1S/C21H22N/c1-15(2)13-18-14-17-8-4-6-10-20(17)21-19-9-5-3-7-16(19)11-12-22(18)21/h3-10,14-15H,11-13H2,1-2H3/q+1
InChIKeyZWHVHVDHSXZXBM-UHFFFAOYSA-N
XLogP4.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium (CID 46930745) is 6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium is CC(C)Cc1cc2ccccc2c2[n+]1CCc1ccccc1-2.
What is the InChIKey of 6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is ZWHVHVDHSXZXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N/c1-15(2)13-18-14-17-8-4-6-10-20(17)21-19-9-5-3-7-16(19)11-12-22(18)21/h3-10,14-15H,11-13H2,1-2H3/q+1.
What are the key properties of 6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 288.41 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 46930745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).