7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium

C17H14N+ — CID 101429187

IUPAC7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium
SMILESc1ccc2c(c1)Cc1cc3ccccc3c[n+]1C2
InChIInChI=1S/C17H14N/c1-3-7-15-11-18-12-16-8-4-2-6-14(16)10-17(18)9-13(15)5-1/h1-9,11H,10,12H2/q+1
InChIKeyYJDBMLUOPZNVAM-UHFFFAOYSA-N
MW232.31 g/mol
LogP3.08
Rot. Bonds

About 7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium

7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium (PubChem CID 101429187) has the molecular formula C17H14N+ and a molecular weight of 232.31 g/mol. Its IUPAC name is 7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium.

Molecular Properties

Compound Name7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium
PubChem CID101429187
Molecular FormulaC17H14N+
Molecular Weight232.31 g/mol
Exact Mass232.11
IUPAC Name7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium
SMILESc1ccc2c(c1)Cc1cc3ccccc3c[n+]1C2
InChIInChI=1S/C17H14N/c1-3-7-15-11-18-12-16-8-4-2-6-14(16)10-17(18)9-13(15)5-1/h1-9,11H,10,12H2/q+1
InChIKeyYJDBMLUOPZNVAM-UHFFFAOYSA-N
XLogP3.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 53.08
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 7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium?
The IUPAC name of 7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium (CID 101429187) is 7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium.
What is the SMILES notation for 7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium?
The canonical SMILES for 7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium is c1ccc2c(c1)Cc1cc3ccccc3c[n+]1C2.
What is the InChIKey of 7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium?
The InChIKey is YJDBMLUOPZNVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N/c1-3-7-15-11-18-12-16-8-4-2-6-14(16)10-17(18)9-13(15)5-1/h1-9,11H,10,12H2/q+1.
What are the key properties of 7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium?
7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium has a molecular weight of 232.31 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium is sourced from PubChem (CID 101429187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).