2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol

C22H24NO5+ — CID 166038519

About 2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol

2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol (PubChem CID 166038519) has the molecular formula C22H24NO5+ and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol.

Molecular Properties

• Compound Name: 2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol
• PubChem CID: 166038519
• Molecular Formula: C22H24NO5+
• Molecular Weight: 382.44 g/mol
• Exact Mass: 382.16
• IUPAC Name: 2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol
• SMILES: COc1cc2c(cc1OCCO)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
• InChI: InChI=1S/C22H24NO5/c1-25-19-5-4-14-10-18-16-12-21(28-9-8-24)20(26-2)11-15(16)6-7-23(18)13-17(14)22(19)27-3/h4-5,10-13,24H,6-9H2,1-3H3/q+1
• InChIKey: WAGJHKAGGVVRSC-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 61.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.44
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol?

The IUPAC name of 2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol (CID 166038519) is 2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol.

What is the SMILES notation for 2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol?

The canonical SMILES for 2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol is COc1cc2c(cc1OCCO)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.

What is the InChIKey of 2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol?

The InChIKey is WAGJHKAGGVVRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NO5/c1-25-19-5-4-14-10-18-16-12-21(28-9-8-24)20(26-2)11-15(16)6-7-23(18)13-17(14)22(19)27-3/h4-5,10-13,24H,6-9H2,1-3H3/q+1.

What are the key properties of 2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol?

2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol has a molecular weight of 382.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol is sourced from PubChem (CID 166038519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).