2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium

C21H24NO4+ — CID 16728368

IUPAC2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3C=[N+]1CC2
InChIInChI=1S/C21H24NO4/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/h5-6,10-12,17H,7-9H2,1-4H3/q+1
InChIKeyFGSREARRQZBELM-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.01
Rot. Bonds4

About 2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium

2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 16728368) has the molecular formula C21H24NO4+ and a molecular weight of 354.43 g/mol. Its IUPAC name is 2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID16728368
Molecular FormulaC21H24NO4+
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3C=[N+]1CC2
InChIInChI=1S/C21H24NO4/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/h5-6,10-12,17H,7-9H2,1-4H3/q+1
InChIKeyFGSREARRQZBELM-UHFFFAOYSA-N
XLogP3.01
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 16728368) is 2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[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-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is FGSREARRQZBELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO4/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/h5-6,10-12,17H,7-9H2,1-4H3/q+1.
What are the key properties of 2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 354.43 g/mol, XLogP of 3.01, 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-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 16728368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).