3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium

C33H30NO4+ — CID 66618791

About 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium

3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium (PubChem CID 66618791) has the molecular formula C33H30NO4+ and a molecular weight of 504.61 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium
• PubChem CID: 66618791
• Molecular Formula: C33H30NO4+
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.22
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium
• SMILES: COc1ccc2c(CCc3ccc(-c4ccccc4)cc3)c(-c3ccc4c(c3)OCO4)[n+](C)cc2c1OC
• InChI: InChI=1S/C33H30NO4/c1-34-20-28-26(16-18-30(35-2)33(28)36-3)27(32(34)25-14-17-29-31(19-25)38-21-37-29)15-11-22-9-12-24(13-10-22)23-7-5-4-6-8-23/h4-10,12-14,16-20H,11,15,21H2,1-3H3/q+1
• InChIKey: AXGPRGSRXAOANM-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 40.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium (CID 66618791) is 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium is COc1ccc2c(CCc3ccc(-c4ccccc4)cc3)c(-c3ccc4c(c3)OCO4)[n+](C)cc2c1OC.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium?

The InChIKey is AXGPRGSRXAOANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30NO4/c1-34-20-28-26(16-18-30(35-2)33(28)36-3)27(32(34)25-14-17-29-31(19-25)38-21-37-29)15-11-22-9-12-24(13-10-22)23-7-5-4-6-8-23/h4-10,12-14,16-20H,11,15,21H2,1-3H3/q+1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium?

3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium has a molecular weight of 504.61 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-4-[2-(4-phenylphenyl)ethyl]isoquinolin-2-ium is sourced from PubChem (CID 66618791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).