7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide

C33H34INO4 — CID 2752417

About 7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide

7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide (PubChem CID 2752417) has the molecular formula C33H34INO4 and a molecular weight of 635.54 g/mol. Its IUPAC name is 7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide.

Molecular Properties

• Compound Name: 7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide
• PubChem CID: 2752417
• Molecular Formula: C33H34INO4
• Molecular Weight: 635.54 g/mol
• Exact Mass: 635.15
• IUPAC Name: 7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide
• SMILES: COc1ccc(CC2=[N+](C)CCc3cc(OCc4ccccc4)c(OC)cc32)cc1OCc1ccccc1.[I-]
• InChI: InChI=1S/C33H34NO4.HI/c1-34-17-16-27-20-33(38-23-25-12-8-5-9-13-25)31(36-3)21-28(27)29(34)18-26-14-15-30(35-2)32(19-26)37-22-24-10-6-4-7-11-24;/h4-15,19-21H,16-18,22-23H2,1-3H3;1H/q+1;/p-1
• InChIKey: LQVKBMVHBDNIGK-UHFFFAOYSA-M
• XLogP: 3.10
• TPSA: 39.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.54
LogP ≤ 5	3.10
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 7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide?

The IUPAC name of 7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide (CID 2752417) is 7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide.

What is the SMILES notation for 7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide?

The canonical SMILES for 7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide is COc1ccc(CC2=[N+](C)CCc3cc(OCc4ccccc4)c(OC)cc32)cc1OCc1ccccc1.[I-].

What is the InChIKey of 7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide?

The InChIKey is LQVKBMVHBDNIGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H34NO4.HI/c1-34-17-16-27-20-33(38-23-25-12-8-5-9-13-25)31(36-3)21-28(27)29(34)18-26-14-15-30(35-2)32(19-26)37-22-24-10-6-4-7-11-24;/h4-15,19-21H,16-18,22-23H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide?

7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide has a molecular weight of 635.54 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide is sourced from PubChem (CID 2752417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).