2-[[3-(1,2-dimethyl-5-oxidanylidene-phenothiazin-10-yl)propylamino]methyl]benzoic acid

Systemtic Name: 2-[[3-(1,2-dimethyl-5-oxidanylidene-phenothiazin-10-yl)propylamino]methyl]benzoic acid Openeye Name: 2-[[3-(1,2-dimethyl-5-oxo-phenothiazin-10-yl)propylamino]methyl]benzoic acid CAS Name: 2-[[3-(1,2-dimethyl-5-oxo-10-phenothiazinyl)propylamino]methyl]benzoic acid IUPAC Name: 2-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propylamino]methyl]benzoic acid Traditional Name: 2-[[3-(5-keto-1,2-dimethyl-phenothiazin-10-yl)propylamino]methyl]benzoic acid Formula: C25H26N2O3S MolecularWeight: 434.55054

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)S(=O)C3=CC=CC=C3N2CCCNCC4=CC=CC=C4C(=O)O)C

Isomeric SMILES

CC1=C(C2=C(C=C1)S(=O)C3=CC=CC=C3N2CCCNCC4=CC=CC=C4C(=O)O)C

InChI

InChI=1S/C25H26N2O3S/c1-17-12-13-23-24(18(17)2)27(21-10-5-6-11-22(21)31(23)30)15-7-14-26-16-19-8-3-4-9-20(19)25(28)29/h3-6,8-13,26H,7,14-16H2,1-2H3,(H,28,29)