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

C30H31N2O6+ — CID 44572073

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

13-ethyl-2,3,10-trimethoxy-9-[(5-methyl-2-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 44572073) has the molecular formula C30H31N2O6+ and a molecular weight of 515.59 g/mol. Its IUPAC name is 13-ethyl-2,3,10-trimethoxy-9-[(5-methyl-2-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

• Compound Name: 13-ethyl-2,3,10-trimethoxy-9-[(5-methyl-2-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
• PubChem CID: 44572073
• Molecular Formula: C30H31N2O6+
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.22
• IUPAC Name: 13-ethyl-2,3,10-trimethoxy-9-[(5-methyl-2-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
• SMILES: CCc1c2[n+](cc3c(OCc4cc(C)ccc4[N+](=O)[O-])c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2
• InChI: InChI=1S/C30H31N2O6/c1-6-21-22-8-10-26(35-3)30(38-17-20-13-18(2)7-9-25(20)32(33)34)24(22)16-31-12-11-19-14-27(36-4)28(37-5)15-23(19)29(21)31/h7-10,13-16H,6,11-12,17H2,1-5H3/q+1
• InChIKey: IZNGBFSPGKWCST-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 83.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(5-methyl-2-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?

The IUPAC name of 13-ethyl-2,3,10-trimethoxy-9-[(5-methyl-2-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 44572073) is 13-ethyl-2,3,10-trimethoxy-9-[(5-methyl-2-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.

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

The canonical SMILES for 13-ethyl-2,3,10-trimethoxy-9-[(5-methyl-2-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is CCc1c2[n+](cc3c(OCc4cc(C)ccc4[N+](=O)[O-])c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.

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

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

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

13-ethyl-2,3,10-trimethoxy-9-[(5-methyl-2-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 515.59 g/mol, XLogP of 5.73, 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-[(5-methyl-2-nitrophenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 44572073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).