isoquinolin-5-yl 4-[bis(azanyl)methylideneamino]benzoate; methanesulfonic acid; hydrate

Systemtic Name: isoquinolin-5-yl 4-[bis(azanyl)methylideneamino]benzoate; methanesulfonic acid; hydrate Openeye Name: 5-isoquinolyl 4-guanidinobenzoate; methanesulfonic acid; hydrate CAS Name: 4-(diaminomethylideneamino)benzoic acid 5-isoquinolinyl ester; methanesulfonic acid; hydrate IUPAC Name: isoquinolin-5-yl 4-(diaminomethylideneamino)benzoate; methanesulfonic acid; hydrate Traditional Name: 4-guanidinobenzoic acid 5-isoquinolyl ester; mesylic acid; hydrate Formula: C19H24N4O9S2 MolecularWeight: 516.54526

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.CS(=O)(=O)O.C1=CC2=C(C=CN=C2)C(=C1)OC(=O)C3=CC=C(C=C3)N=C(N)N.O

Isomeric SMILES

CS(=O)(=O)O.CS(=O)(=O)O.C1=CC2=C(C=CN=C2)C(=C1)OC(=O)C3=CC=C(C=C3)N=C(N)N.O

InChI

InChI=1S/C17H14N4O2.2CH4O3S.H2O/c18-17(19)21-13-6-4-11(5-7-13)16(22)23-15-3-1-2-12-10-20-9-8-14(12)15;2*1-5(2,3)4;/h1-10H,(H4,18,19,21);2*1H3,(H,2,3,4);1H2