calcium; 2-(dimethylaminomethyl)-5-oxidanylidene-4H-thieno[2,3-c]isoquinolin-9-olate; hydrogen sulfate

Systemtic Name: calcium; 2-(dimethylaminomethyl)-5-oxidanylidene-4H-thieno[2,3-c]isoquinolin-9-olate; hydrogen sulfate Openeye Name: calcium; 2-(dimethylaminomethyl)-5-oxo-4H-thieno[2,3-c]isoquinolin-9-olate; hydrogen sulfate CAS Name: calcium; 2-(dimethylaminomethyl)-5-oxo-4H-thieno[2,3-c]isoquinolin-9-olate; hydrogen sulfate IUPAC Name: calcium; 2-(dimethylaminomethyl)-5-oxo-4H-thieno[2,3-c]isoquinolin-9-olate; hydrogen sulfate Traditional Name: calcium 2-(dimethylaminomethyl)-5-keto-4H-thien[2,3-c]isoquinolin-9-olate bisulfate Formula: C14H14CaN2O6S2 MolecularWeight: 410.47876

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CC1=CC2=C(S1)NC(=O)C3=C2C(=CC=C3)[O-].OS(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CN(C)CC1=CC2=C(S1)NC(=O)C3=C2C(=CC=C3)[O-].OS(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/C14H14N2O2S.Ca.H2O4S/c1-16(2)7-8-6-10-12-9(4-3-5-11(12)17)13(18)15-14(10)19-8;;1-5(2,3)4/h3-6,17H,7H2,1-2H3,(H,15,18);;(H2,1,2,3,4)/q;+2;/p-2