3-azanylbenzenesulfonic acid; 1-(2-diethylaminoethylamino)-4-methyl-thioxanthen-9-one

Systemtic Name: 3-azanylbenzenesulfonic acid; 1-(2-diethylaminoethylamino)-4-methyl-thioxanthen-9-one Openeye Name: 3-aminobenzenesulfonic acid; 1-(2-diethylaminoethylamino)-4-methyl-thioxanthen-9-one CAS Name: 3-aminobenzenesulfonic acid; 1-(2-diethylaminoethylamino)-4-methyl-9-thioxanthenone IUPAC Name: 3-aminobenzenesulfonic acid; 1-(2-diethylaminoethylamino)-4-methylthioxanthen-9-one Traditional Name: 3-aminobesylic acid; 1-(2-diethylaminoethylamino)-4-methyl-thioxanthen-9-one Formula: C26H31N3O4S2 MolecularWeight: 513.67204

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O.C1=CC(=CC(=C1)S(=O)(=O)O)N

Isomeric SMILES

CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O.C1=CC(=CC(=C1)S(=O)(=O)O)N

InChI

InChI=1S/C20H24N2OS.C6H7NO3S/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20;7-5-2-1-3-6(4-5)11(8,9)10/h6-11,21H,4-5,12-13H2,1-3H3;1-4H,7H2,(H,8,9,10)