N-[bis(azanyl)methylidene]-2-(4-tert-butylphenyl)-1-oxidanylidene-isoquinoline-4-carboxamide hydrate hydrochloride

Systemtic Name: N-[bis(azanyl)methylidene]-2-(4-tert-butylphenyl)-1-oxidanylidene-isoquinoline-4-carboxamide hydrate hydrochloride Openeye Name: 2-(4-tert-butylphenyl)-N-(diaminomethylene)-1-oxo-isoquinoline-4-carboxamide hydrate hydrochloride CAS Name: 2-(4-tert-butylphenyl)-N-(diaminomethylidene)-1-oxo-4-isoquinolinecarboxamide hydrate hydrochloride IUPAC Name: 2-(4-tert-butylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide hydrate hydrochloride Traditional Name: 2-(4-tert-butylphenyl)-N-(diaminomethylene)-1-keto-isoquinoline-4-carboxamide hydrate hydrochloride Formula: C21H25ClN4O3 MolecularWeight: 416.9012

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)N2C=C(C3=CC=CC=C3C2=O)C(=O)N=C(N)N.O.Cl

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)N2C=C(C3=CC=CC=C3C2=O)C(=O)N=C(N)N.O.Cl

InChI

InChI=1S/C21H22N4O2.ClH.H2O/c1-21(2,3)13-8-10-14(11-9-13)25-12-17(18(26)24-20(22)23)15-6-4-5-7-16(15)19(25)27;;/h4-12H,1-3H3,(H4,22,23,24,26);1H;1H2