1,1-bis(oxidanylidene)-1,2-benzothiazol-3-olate; [2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-diethyl-(phenylmethyl)azanium

Systemtic Name: 1,1-bis(oxidanylidene)-1,2-benzothiazol-3-olate; [2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-diethyl-(phenylmethyl)azanium Openeye Name: benzyl-[2-(2,6-dimethylanilino)-2-oxo-ethyl]-diethyl-ammonium; 1,1-dioxo-1,2-benzothiazol-3-olate CAS Name: [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(phenylmethyl)ammonium; 1,1-dioxo-1,2-benzothiazol-3-olate IUPAC Name: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium; 1,1-dioxo-1,2-benzothiazol-3-olate Traditional Name: benzyl-[2-(2,6-dimethylanilino)-2-keto-ethyl]-diethyl-ammonium; 1,1-diketo-1,2-benzothiazol-3-olate Formula: C28H33N3O4S MolecularWeight: 507.64432

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-]

Isomeric SMILES

CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-]

InChI

InChI=1S/C21H28N2O.C7H5NO3S/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h7-14H,5-6,15-16H2,1-4H3;1-4H,(H,8,9)