2-[9-azanyl-3,6-bis(diethylamino)-9H-thioxanthen-1-yl]benzoic acid

Systemtic Name: 2-[9-azanyl-3,6-bis(diethylamino)-9H-thioxanthen-1-yl]benzoic acid Openeye Name: 2-[9-amino-3,6-bis(diethylamino)-9H-thioxanthen-1-yl]benzoic acid CAS Name: 2-[9-amino-3,6-bis(diethylamino)-9H-thioxanthen-1-yl]benzoic acid IUPAC Name: 2-[9-amino-3,6-bis(diethylamino)-9H-thioxanthen-1-yl]benzoic acid Traditional Name: 2-[9-amino-3,6-bis(diethylamino)-9H-thioxanthen-1-yl]benzoic acid Formula: C28H33N3O2S MolecularWeight: 475.64552

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC2=C(C=C1)C(C3=C(S2)C=C(C=C3C4=CC=CC=C4C(=O)O)N(CC)CC)N

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C(C3=C(S2)C=C(C=C3C4=CC=CC=C4C(=O)O)N(CC)CC)N

InChI

InChI=1S/C28H33N3O2S/c1-5-30(6-2)18-13-14-22-24(16-18)34-25-17-19(31(7-3)8-4)15-23(26(25)27(22)29)20-11-9-10-12-21(20)28(32)33/h9-17,27H,5-8,29H2,1-4H3,(H,32,33)