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

C21H22NO4+ — CID 19009

IUPAC2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChIInChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
InChIKeyQUCQEUCGKKTEBI-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.38
Rot. Bonds4

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

2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 19009) has the molecular formula C21H22NO4+ and a molecular weight of 352.41 g/mol. Its IUPAC name is 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID19009
Molecular FormulaC21H22NO4+
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChIInChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
InChIKeyQUCQEUCGKKTEBI-UHFFFAOYSA-N
XLogP3.38
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
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
Sanguinarine
CID 5154
Papaverine Hydrochloride
CID 6084
Berberine chloride
CID 12456
Ethaverine
CID 3280
Ethaverine Hydrochloride
CID 5702159
Sanguinarine chloride
CID 68635
Berberine, sulfate
CID 5351462
Chelerythrine
CID 2703
Moxaverine
CID 70882

Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 19009) is 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.
What is the InChIKey of 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is QUCQEUCGKKTEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1.
What are the key properties of 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 352.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 19009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).