3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol

C19H18NO4+ — CID 14191590

IUPAC3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol
SMILESCOc1cc2c(cc1O)-c1cc3ccc(OC)c(O)c3c[n+]1CC2
InChIInChI=1S/C19H17NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,7-10,21H,5-6H2,1-2H3/p+1
InChIKeyDRAPVRZDBZHUPL-UHFFFAOYSA-O
MW324.36 g/mol
LogP2.78
Rot. Bonds2

About 3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol

3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol (PubChem CID 14191590) has the molecular formula C19H18NO4+ and a molecular weight of 324.36 g/mol. Its IUPAC name is 3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol.

Molecular Properties

Compound Name3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol
PubChem CID14191590
Molecular FormulaC19H18NO4+
Molecular Weight324.36 g/mol
Exact Mass324.12
IUPAC Name3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol
SMILESCOc1cc2c(cc1O)-c1cc3ccc(OC)c(O)c3c[n+]1CC2
InChIInChI=1S/C19H17NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,7-10,21H,5-6H2,1-2H3/p+1
InChIKeyDRAPVRZDBZHUPL-UHFFFAOYSA-O
XLogP2.78
TPSA62.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol?
The IUPAC name of 3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol (CID 14191590) is 3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol.
What is the SMILES notation for 3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol?
The canonical SMILES for 3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol is COc1cc2c(cc1O)-c1cc3ccc(OC)c(O)c3c[n+]1CC2.
What is the InChIKey of 3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol?
The InChIKey is DRAPVRZDBZHUPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,7-10,21H,5-6H2,1-2H3/p+1.
What are the key properties of 3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol?
3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol has a molecular weight of 324.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol is sourced from PubChem (CID 14191590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).