6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide

C34H38I2N2O6 — CID 23630792

About 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide

6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide (PubChem CID 23630792) has the molecular formula C34H38I2N2O6 and a molecular weight of 824.49 g/mol. Its IUPAC name is 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide.

Molecular Properties

• Compound Name: 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
• PubChem CID: 23630792
• Molecular Formula: C34H38I2N2O6
• Molecular Weight: 824.49 g/mol
• Exact Mass: 824.08
• IUPAC Name: 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
• SMILES: COc1cc2cc[n+](C)c(Cc3cccc(Cc4c5c(OC)c(OC)c(OC)cc5cc[n+]4C)c3)c2c(OC)c1OC.[I-].[I-]
• InChI: InChI=1S/C34H38N2O6.2HI/c1-35-14-12-23-19-27(37-3)31(39-5)33(41-7)29(23)25(35)17-21-10-9-11-22(16-21)18-26-30-24(13-15-36(26)2)20-28(38-4)32(40-6)34(30)42-8;;/h9-16,19-20H,17-18H2,1-8H3;2*1H/q+2;;/p-2
• InChIKey: AALJQFDWFJQILP-UHFFFAOYSA-L
• XLogP: -1.12
• TPSA: 63.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	824.49
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide?

The IUPAC name of 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide (CID 23630792) is 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide.

What is the SMILES notation for 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide?

The canonical SMILES for 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide is COc1cc2cc[n+](C)c(Cc3cccc(Cc4c5c(OC)c(OC)c(OC)cc5cc[n+]4C)c3)c2c(OC)c1OC.[I-].[I-].

What is the InChIKey of 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide?

The InChIKey is AALJQFDWFJQILP-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H38N2O6.2HI/c1-35-14-12-23-19-27(37-3)31(39-5)33(41-7)29(23)25(35)17-21-10-9-11-22(16-21)18-26-30-24(13-15-36(26)2)20-28(38-4)32(40-6)34(30)42-8;;/h9-16,19-20H,17-18H2,1-8H3;2*1H/q+2;;/p-2.

What are the key properties of 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide?

6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide has a molecular weight of 824.49 g/mol, XLogP of -1.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide is sourced from PubChem (CID 23630792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).