9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide

C33H38INO4 — CID 44572127

About 9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide

9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide (PubChem CID 44572127) has the molecular formula C33H38INO4 and a molecular weight of 639.57 g/mol. Its IUPAC name is 9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide.

Molecular Properties

• Compound Name: 9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
• PubChem CID: 44572127
• Molecular Formula: C33H38INO4
• Molecular Weight: 639.57 g/mol
• Exact Mass: 639.18
• IUPAC Name: 9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
• SMILES: CCc1c2[n+](cc3c(OCc4ccc(C(C)(C)C)cc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
• InChI: InChI=1S/C33H38NO4.HI/c1-8-24-25-13-14-28(35-5)32(38-20-21-9-11-23(12-10-21)33(2,3)4)27(25)19-34-16-15-22-17-29(36-6)30(37-7)18-26(22)31(24)34;/h9-14,17-19H,8,15-16,20H2,1-7H3;1H/q+1;/p-1
• InChIKey: ACYSRIHIECPKOX-UHFFFAOYSA-M
• XLogP: 3.82
• TPSA: 40.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.57
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?

The IUPAC name of 9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide (CID 44572127) is 9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide.

What is the SMILES notation for 9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?

The canonical SMILES for 9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide is CCc1c2[n+](cc3c(OCc4ccc(C(C)(C)C)cc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-].

What is the InChIKey of 9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?

The InChIKey is ACYSRIHIECPKOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H38NO4.HI/c1-8-24-25-13-14-28(35-5)32(38-20-21-9-11-23(12-10-21)33(2,3)4)27(25)19-34-16-15-22-17-29(36-6)30(37-7)18-26(22)31(24)34;/h9-14,17-19H,8,15-16,20H2,1-7H3;1H/q+1;/p-1.

What are the key properties of 9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide?

9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide has a molecular weight of 639.57 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide is sourced from PubChem (CID 44572127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).