3-isocyano-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

C22H15N5OPt-2 — CID 162492048

About 3-isocyano-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

3-isocyano-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 162492048) has the molecular formula C22H15N5OPt-2 and a molecular weight of 560.47 g/mol. Its IUPAC name is 3-isocyano-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: 3-isocyano-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: 162492048
• Molecular Formula: C22H15N5OPt-2
• Molecular Weight: 560.47 g/mol
• Exact Mass: 560.09
• IUPAC Name: 3-isocyano-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+]c1cnc2n1CCc1ccc(Oc3[c-]c(-n4[c-][n+](C)cc4)ccc3)[c-]c1-2.[Pt]
• InChI: InChI=1S/C22H15N5O.Pt/c1-23-21-14-24-22-20-13-19(7-6-16(20)8-9-27(21)22)28-18-5-3-4-17(12-18)26-11-10-25(2)15-26;/h3-7,10-11,14H,8-9H2,2H3;/q-2
• InChIKey: QSRNDMLWQKSDBN-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 40.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.47
LogP ≤ 5	3.46
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 3-isocyano-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 3-isocyano-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 162492048) is 3-isocyano-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 3-isocyano-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 3-isocyano-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+]c1cnc2n1CCc1ccc(Oc3[c-]c(-n4[c-][n+](C)cc4)ccc3)[c-]c1-2.[Pt].

What is the InChIKey of 3-isocyano-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 QSRNDMLWQKSDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O.Pt/c1-23-21-14-24-22-20-13-19(7-6-16(20)8-9-27(21)22)28-18-5-3-4-17(12-18)26-11-10-25(2)15-26;/h3-7,10-11,14H,8-9H2,2H3;/q-2;.

What are the key properties of 3-isocyano-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?

3-isocyano-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 560.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-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 162492048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).