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

C19H18NO4+ — CID 10358881

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

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

3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol (PubChem CID 10358881) has the molecular formula C19H18NO4+ and a molecular weight of 324.36 g/mol. Its IUPAC name is 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol.

Molecular Properties

Compound Name3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol
PubChem CID10358881
Molecular FormulaC19H18NO4+
Molecular Weight324.36 g/mol
Exact Mass324.12
IUPAC Name3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol
SMILESCOc1cc2c(cc1O)-c1cc3ccc(O)c(OC)c3c[n+]1CC2
InChIInChI=1S/C19H17NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,7-10H,5-6H2,1-2H3,(H-,21,22)/p+1
InChIKeyBENXORZPKXUGMY-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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Related Compounds

Papaverine
CID 4680
Berberine
CID 2353
Coptisine
CID 72322
Berberine chloride
CID 12456
Papaverine Hydrochloride
CID 6084
Ethaverine
CID 3280
Ethaverine Hydrochloride
CID 5702159
Berberine, sulfate
CID 5351462
Palmatine
CID 19009
Moxaverine
CID 70882
Columbamine
CID 72310
Palmatine Chloride
CID 73442

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol?
The IUPAC name of 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol (CID 10358881) is 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol.
What is the SMILES notation for 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol?
The canonical SMILES for 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol is COc1cc2c(cc1O)-c1cc3ccc(O)c(OC)c3c[n+]1CC2.
What is the InChIKey of 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol?
The InChIKey is BENXORZPKXUGMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,7-10H,5-6H2,1-2H3,(H-,21,22)/p+1.
What are the key properties of 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol?
3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-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 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol is sourced from PubChem (CID 10358881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).