7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide

C31H26INO4 — CID 162319450

About 7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide

7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide (PubChem CID 162319450) has the molecular formula C31H26INO4 and a molecular weight of 603.46 g/mol. Its IUPAC name is 7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide.

Molecular Properties

• Compound Name: 7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide
• PubChem CID: 162319450
• Molecular Formula: C31H26INO4
• Molecular Weight: 603.46 g/mol
• Exact Mass: 603.09
• IUPAC Name: 7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide
• SMILES: COc1cc(-c2cc3cc4c(cc3[n+](C)c2)OCO4)cc(-c2ccc(-c3ccccc3)cc2)c1OC.[I-]
• InChI: InChI=1S/C31H26NO4.HI/c1-32-18-25(13-24-16-28-29(17-27(24)32)36-19-35-28)23-14-26(31(34-3)30(15-23)33-2)22-11-9-21(10-12-22)20-7-5-4-6-8-20;/h4-18H,19H2,1-3H3;1H/q+1;/p-1
• InChIKey: UPUQGMAEQJCIDP-UHFFFAOYSA-M
• XLogP: 3.42
• TPSA: 40.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.46
LogP ≤ 5	3.42
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-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide?

The IUPAC name of 7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide (CID 162319450) is 7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide.

What is the SMILES notation for 7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide?

The canonical SMILES for 7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide is COc1cc(-c2cc3cc4c(cc3[n+](C)c2)OCO4)cc(-c2ccc(-c3ccccc3)cc2)c1OC.[I-].

What is the InChIKey of 7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide?

The InChIKey is UPUQGMAEQJCIDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H26NO4.HI/c1-32-18-25(13-24-16-28-29(17-27(24)32)36-19-35-28)23-14-26(31(34-3)30(15-23)33-2)22-11-9-21(10-12-22)20-7-5-4-6-8-20;/h4-18H,19H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide?

7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide has a molecular weight of 603.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide is sourced from PubChem (CID 162319450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).