3-(2-tert-butyl-10-oxidanidyl-5-oxidanylidene-phenothiazin-10-ium-10-yl)-N,N-dimethyl-propan-1-amine dihydrate

Systemtic Name: 3-(2-tert-butyl-10-oxidanidyl-5-oxidanylidene-phenothiazin-10-ium-10-yl)-N,N-dimethyl-propan-1-amine dihydrate Openeye Name: 3-(2-tert-butyl-10-oxido-5-oxo-phenothiazin-10-ium-10-yl)-N,N-dimethyl-propan-1-amine dihydrate CAS Name: 3-(2-tert-butyl-10-oxido-5-oxo-10-phenothiazin-10-iumyl)-N,N-dimethyl-1-propanamine dihydrate IUPAC Name: 3-(2-tert-butyl-10-oxido-5-oxophenothiazin-10-ium-10-yl)-N,N-dimethylpropan-1-amine dihydrate Traditional Name: 3-(2-tert-butyl-5-keto-10-oxido-phenothiazin-10-ium-10-yl)propyl-dimethyl-amine dihydrate Formula: C21H32N2O4S MolecularWeight: 408.55478

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3[N+]2(CCCN(C)C)[O-].O.O

Isomeric SMILES

CC(C)(C)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3[N+]2(CCCN(C)C)[O-].O.O

InChI

InChI=1S/C21H28N2O2S.2H2O/c1-21(2,3)16-11-12-20-18(15-16)23(24,14-8-13-22(4)5)17-9-6-7-10-19(17)26(20)25;;/h6-7,9-12,15H,8,13-14H2,1-5H3;2*1H2