13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide

C30H31IN2O6 — CID 44572022

About 13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide

13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide (PubChem CID 44572022) has the molecular formula C30H31IN2O6 and a molecular weight of 642.49 g/mol. Its IUPAC name is 13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide.

Molecular Properties

• Compound Name: 13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
• PubChem CID: 44572022
• Molecular Formula: C30H31IN2O6
• Molecular Weight: 642.49 g/mol
• Exact Mass: 642.12
• IUPAC Name: 13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
• SMILES: CCc1c2[n+](cc3c(OCc4cccc([N+](=O)[O-])c4C)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
• InChI: InChI=1S/C30H31N2O6.HI/c1-6-21-22-10-11-26(35-3)30(38-17-20-8-7-9-25(18(20)2)32(33)34)24(22)16-31-13-12-19-14-27(36-4)28(37-5)15-23(19)29(21)31;/h7-11,14-16H,6,12-13,17H2,1-5H3;1H/q+1;/p-1
• InChIKey: RYZNSWWWYHGEGQ-UHFFFAOYSA-M
• XLogP: 2.74
• TPSA: 83.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.49
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?

The IUPAC name of 13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide (CID 44572022) is 13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide.

What is the SMILES notation for 13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?

The canonical SMILES for 13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide is CCc1c2[n+](cc3c(OCc4cccc([N+](=O)[O-])c4C)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-].

What is the InChIKey of 13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?

The InChIKey is RYZNSWWWYHGEGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31N2O6.HI/c1-6-21-22-10-11-26(35-3)30(38-17-20-8-7-9-25(18(20)2)32(33)34)24(22)16-31-13-12-19-14-27(36-4)28(37-5)15-23(19)29(21)31;/h7-11,14-16H,6,12-13,17H2,1-5H3;1H/q+1;/p-1.

What are the key properties of 13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?

13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide has a molecular weight of 642.49 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-ethyl-2,3,10-trimethoxy-9-[(2-methyl-3-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide is sourced from PubChem (CID 44572022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).