2-[4-[3-(2-chloranylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol; [8-methyl-8-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate; bromide

Systemtic Name: 2-[4-[3-(2-chloranylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol; [8-methyl-8-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate; bromide Openeye Name: 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol; [8-methyl-8-[2-oxo-2-(4-phenylphenyl)ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate; bromide CAS Name: 2-[4-[3-(2-chloro-10-phenothiazinyl)propyl]-1-piperazinyl]ethanol; 3-hydroxy-2-phenylpropanoic acid [8-methyl-8-[2-oxo-2-(4-phenylphenyl)ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl] ester; bromide IUPAC Name: 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol; [8-methyl-8-[2-oxo-2-(4-phenylphenyl)ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate; bromide Traditional Name: 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazino]ethanol; 3-hydroxy-2-phenyl-propionic acid [8-[2-keto-2-(4-phenylphenyl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester; bromide Formula: C52H60BrClN4O5S MolecularWeight: 968.4786

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)CC(=O)C4=CC=C(C=C4)C5=CC=CC=C5.C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.[Br-]

Isomeric SMILES

C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)CC(=O)C4=CC=C(C=C4)C5=CC=CC=C5.C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.[Br-]

InChI

InChI=1S/C31H34NO4.C21H26ClN3OS.BrH/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24;22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;/h2-15,26-29,33H,16-21H2,1H3;1-2,4-7,16,26H,3,8-15H2;1H/q+1;;/p-1