manganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid

C25H37MnN13S+2 — CID 135502220

IUPACmanganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid
SMILESCc1c[nH]cn1.Cc1c[nH]cn1.Cc1c[nH]cn1.Cc1c[nH]cn1.Cc1c[nH]cn1.Cc1c[nH]cn1.N#CS.[Mn+2]
InChIInChI=1S/6C4H6N2.CHNS.Mn/c6*1-4-2-5-3-6-4;2-1-3;/h6*2-3H,1H3,(H,5,6);3H;/q;;;;;;;+2
InChIKeyLAQARERKZVFDDL-UHFFFAOYSA-N
MW606.67 g/mol
LogP4.70
Rot. Bonds

About manganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid

manganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid (PubChem CID 135502220) has the molecular formula C25H37MnN13S+2 and a molecular weight of 606.67 g/mol. Its IUPAC name is manganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid.

Molecular Properties

Compound Namemanganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid
PubChem CID135502220
Molecular FormulaC25H37MnN13S+2
Molecular Weight606.67 g/mol
Exact Mass606.24
IUPAC Namemanganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid
SMILESCc1c[nH]cn1.Cc1c[nH]cn1.Cc1c[nH]cn1.Cc1c[nH]cn1.Cc1c[nH]cn1.Cc1c[nH]cn1.N#CS.[Mn+2]
InChIInChI=1S/6C4H6N2.CHNS.Mn/c6*1-4-2-5-3-6-4;2-1-3;/h6*2-3H,1H3,(H,5,6);3H;/q;;;;;;;+2
InChIKeyLAQARERKZVFDDL-UHFFFAOYSA-N
XLogP4.70
TPSA195.87 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 54.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of manganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid?
The IUPAC name of manganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid (CID 135502220) is manganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid.
What is the SMILES notation for manganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid?
The canonical SMILES for manganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid is Cc1c[nH]cn1.Cc1c[nH]cn1.Cc1c[nH]cn1.Cc1c[nH]cn1.Cc1c[nH]cn1.Cc1c[nH]cn1.N#CS.[Mn+2].
What is the InChIKey of manganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid?
The InChIKey is LAQARERKZVFDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/6C4H6N2.CHNS.Mn/c6*1-4-2-5-3-6-4;2-1-3;/h6*2-3H,1H3,(H,5,6);3H;/q;;;;;;;+2.
What are the key properties of manganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid?
manganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid has a molecular weight of 606.67 g/mol, XLogP of 4.70, 0 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);hexakis(4-methyl-1H-imidazole);thiocyanic acid is sourced from PubChem (CID 135502220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).