10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine; [3-[[4-(3-ethoxy-2-oxidanyl-propoxy)phenyl]amino]-3-oxidanylidene-propyl]-dimethyl-sulfanium; 4-methylbenzenesulfonate

Systemtic Name: 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine; [3-[[4-(3-ethoxy-2-oxidanyl-propoxy)phenyl]amino]-3-oxidanylidene-propyl]-dimethyl-sulfanium; 4-methylbenzenesulfonate Openeye Name: [3-[4-(3-ethoxy-2-hydroxy-propoxy)anilino]-3-oxo-propyl]-dimethyl-sulfonium; 4-methylbenzenesulfonate; 10-(quinuclidin-3-ylmethyl)phenothiazine CAS Name: 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine; [3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfonium; 4-methylbenzenesulfonate IUPAC Name: 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine; [3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium; 4-methylbenzenesulfonate Traditional Name: [3-[4-(3-ethoxy-2-hydroxy-propoxy)anilino]-3-keto-propyl]-dimethyl-sulfonium; 10-(quinuclidin-3-ylmethyl)phenothiazine; tosylate Formula: C43H55N3O7S3 MolecularWeight: 822.1077

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Descriptors Computed from Structure

Canonical SMILES:

CCOCC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O.CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CN2CCC1C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53

Isomeric SMILES

CCOCC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O.CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CN2CCC1C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53

InChI

InChI=1S/C20H22N2S.C16H25NO4S.C7H8O3S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21;1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,15-16H,9-14H2;5-8,14,18H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10)