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

C30H40NO4+ — CID 71529237

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

2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 71529237) has the molecular formula C30H40NO4+ and a molecular weight of 478.65 g/mol. Its IUPAC name is 2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

• Compound Name: 2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
• PubChem CID: 71529237
• Molecular Formula: C30H40NO4+
• Molecular Weight: 478.65 g/mol
• Exact Mass: 478.30
• IUPAC Name: 2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
• SMILES: CCCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2
• InChI: InChI=1S/C30H40NO4/c1-6-7-8-9-10-11-12-13-23-22-14-15-26(32-2)30(35-5)25(22)20-31-17-16-21-18-27(33-3)28(34-4)19-24(21)29(23)31/h14-15,18-20H,6-13,16-17H2,1-5H3/q+1
• InChIKey: SNPJIGOGARWEBI-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 40.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.65
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?

The IUPAC name of 2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 71529237) is 2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.

What is the SMILES notation for 2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?

The canonical SMILES for 2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is CCCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.

What is the InChIKey of 2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?

The InChIKey is SNPJIGOGARWEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40NO4/c1-6-7-8-9-10-11-12-13-23-22-14-15-26(32-2)30(35-5)25(22)20-31-17-16-21-18-27(33-3)28(34-4)19-24(21)29(23)31/h14-15,18-20H,6-13,16-17H2,1-5H3/q+1.

What are the key properties of 2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?

2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 478.65 g/mol, XLogP of 6.68, 12 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-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 71529237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).