[1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol

C33H26NO4+ — CID 58064905

About [1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol

[1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol (PubChem CID 58064905) has the molecular formula C33H26NO4+ and a molecular weight of 500.57 g/mol. Its IUPAC name is [1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol.

Molecular Properties

• Compound Name: [1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol
• PubChem CID: 58064905
• Molecular Formula: C33H26NO4+
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.19
• IUPAC Name: [1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol
• SMILES: COc1c(CO)c(-c2ccc(-c3ccccc3)cc2)cc2c1c[n+](C)c1c3cc4c(cc3ccc21)OCO4
• InChI: InChI=1S/C33H26NO4/c1-34-17-28-27(24-13-12-23-14-30-31(38-19-37-30)16-26(23)32(24)34)15-25(29(18-35)33(28)36-2)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-17,35H,18-19H2,1-2H3/q+1
• InChIKey: MLKVEABTCYDXIS-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 51.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?

The IUPAC name of [1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol (CID 58064905) is [1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol.

What is the SMILES notation for [1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?

The canonical SMILES for [1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol is COc1c(CO)c(-c2ccc(-c3ccccc3)cc2)cc2c1c[n+](C)c1c3cc4c(cc3ccc21)OCO4.

What is the InChIKey of [1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?

The InChIKey is MLKVEABTCYDXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26NO4/c1-34-17-28-27(24-13-12-23-14-30-31(38-19-37-30)16-26(23)32(24)34)15-25(29(18-35)33(28)36-2)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-17,35H,18-19H2,1-2H3/q+1.

What are the key properties of [1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?

[1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol has a molecular weight of 500.57 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol is sourced from PubChem (CID 58064905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).