10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine; 2-(4-oxidanyl-3-phenyl-phenyl)carbonylbenzoic acid

Systemtic Name: 10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine; 2-(4-oxidanyl-3-phenyl-phenyl)carbonylbenzoic acid Openeye Name: 2-(4-hydroxy-3-phenyl-benzoyl)benzoic acid; 10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine CAS Name: 2-[(4-hydroxy-3-phenylphenyl)-oxomethyl]benzoic acid; 10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine IUPAC Name: 2-(4-hydroxy-3-phenylbenzoyl)benzoic acid; 10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine Traditional Name: 2-(4-hydroxy-3-phenyl-benzoyl)benzoic acid; 10-[3-(4-methylpiperazino)propyl]phenothiazine Formula: C60H53N3O8S MolecularWeight: 976.14312

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42.C1=CC=C(C=C1)C2=C(C=CC(=C2)C(=O)C3=CC=CC=C3C(=O)O)O.C1=CC=C(C=C1)C2=C(C=CC(=C2)C(=O)C3=CC=CC=C3C(=O)O)O

Isomeric SMILES

CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42.C1=CC=C(C=C1)C2=C(C=CC(=C2)C(=O)C3=CC=CC=C3C(=O)O)O.C1=CC=C(C=C1)C2=C(C=CC(=C2)C(=O)C3=CC=CC=C3C(=O)O)O

InChI

InChI=1S/C20H25N3S.2C20H14O4/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23;2*21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h2-5,7-10H,6,11-16H2,1H3;2*1-12,21H,(H,23,24)