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

C20H20NO4+ — CID 3083983

IUPAC2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol
SMILESCOc1cc2c(cc1OC)-c1cc3ccc(O)c(OC)c3c[n+]1CC2
InChIInChI=1S/C20H19NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,8-11H,6-7H2,1-3H3/p+1
InChIKeyVQSYXVWEZATIHL-UHFFFAOYSA-O
MW338.38 g/mol
LogP3.08
Rot. Bonds3

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

2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol (PubChem CID 3083983) has the molecular formula C20H20NO4+ and a molecular weight of 338.38 g/mol. Its IUPAC name is 2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol.

Molecular Properties

Compound Name2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol
PubChem CID3083983
Molecular FormulaC20H20NO4+
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol
SMILESCOc1cc2c(cc1OC)-c1cc3ccc(O)c(OC)c3c[n+]1CC2
InChIInChI=1S/C20H19NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,8-11H,6-7H2,1-3H3/p+1
InChIKeyVQSYXVWEZATIHL-UHFFFAOYSA-O
XLogP3.08
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
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 2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol?
The IUPAC name of 2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol (CID 3083983) is 2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol.
What is the SMILES notation for 2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol?
The canonical SMILES for 2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol is COc1cc2c(cc1OC)-c1cc3ccc(O)c(OC)c3c[n+]1CC2.
What is the InChIKey of 2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol?
The InChIKey is VQSYXVWEZATIHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,8-11H,6-7H2,1-3H3/p+1.
What are the key properties of 2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol?
2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol has a molecular weight of 338.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol is sourced from PubChem (CID 3083983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).