9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum

C21H16N4OPt-2 — CID 162492081

About 9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum

9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum (PubChem CID 162492081) has the molecular formula C21H16N4OPt-2 and a molecular weight of 535.46 g/mol. Its IUPAC name is 9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum.

Molecular Properties

• Compound Name: 9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum
• PubChem CID: 162492081
• Molecular Formula: C21H16N4OPt-2
• Molecular Weight: 535.46 g/mol
• Exact Mass: 535.10
• IUPAC Name: 9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum
• SMILES: C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)CCn3ccnc3-4)ccc2)cc1.[Pt]
• InChI: InChI=1S/C21H16N4O.Pt/c1-23-11-12-25(15-23)17-3-2-4-18(13-17)26-19-6-5-16-7-9-24-10-8-22-21(24)20(16)14-19;/h2-6,8,10-12H,7,9H2,1H3;/q-2
• InChIKey: YROLLGJHJUXLMN-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.46
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum?

The IUPAC name of 9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum (CID 162492081) is 9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum.

What is the SMILES notation for 9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum?

The canonical SMILES for 9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum is C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)CCn3ccnc3-4)ccc2)cc1.[Pt].

What is the InChIKey of 9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum?

The InChIKey is YROLLGJHJUXLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O.Pt/c1-23-11-12-25(15-23)17-3-2-4-18(13-17)26-19-6-5-16-7-9-24-10-8-22-21(24)20(16)14-19;/h2-6,8,10-12H,7,9H2,1H3;/q-2;.

What are the key properties of 9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum?

9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum has a molecular weight of 535.46 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum is sourced from PubChem (CID 162492081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).