[(2R,3R,4S,5R)-6-[[3-(2-methylphenyl)-6-(4-methylphenyl)imino-2-phenylimino-3H-1,3,5-thiadiazin-3-ium-4-yl]sulfanyl]-3,4,5-tris(phenylcarbonyloxy)oxan-2-yl]methyl benzoate chloride

Systemtic Name: [(2R,3R,4S,5R)-6-[[3-(2-methylphenyl)-6-(4-methylphenyl)imino-2-phenylimino-3H-1,3,5-thiadiazin-3-ium-4-yl]sulfanyl]-3,4,5-tris(phenylcarbonyloxy)oxan-2-yl]methyl benzoate chloride Openeye Name: [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-[[3-(o-tolyl)-2-phenylimino-6-(p-tolylimino)-3H-1,3,5-thiadiazin-3-ium-4-yl]sulfanyl]tetrahydropyran-2-yl]methyl benzoate chloride CAS Name: benzoic acid [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-[[3-(2-methylphenyl)-6-(4-methylphenyl)imino-2-phenylimino-3H-1,3,5-thiadiazin-3-ium-4-yl]thio]-2-oxanyl]methyl ester chloride IUPAC Name: [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-[[3-(2-methylphenyl)-6-(4-methylphenyl)imino-2-phenylimino-3H-1,3,5-thiadiazin-3-ium-4-yl]sulfanyl]oxan-2-yl]methyl benzoate chloride Traditional Name: benzoic acid [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-[[3-(o-tolyl)-2-phenylimino-6-(p-tolylimino)-3H-1,3,5-thiadiazin-3-ium-4-yl]thio]tetrahydropyran-2-yl]methyl ester chloride Formula: C57H47ClN4O9S2 MolecularWeight: 1031.58748

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N=C2N=C([NH+](C(=NC3=CC=CC=C3)S2)C4=CC=CC=C4C)SC5C(C(C(C(O5)COC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9.[Cl-]

Isomeric SMILES

CC1=CC=C(C=C1)N=C2N=C([NH+](C(=NC3=CC=CC=C3)S2)C4=CC=CC=C4C)SC5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9.[Cl-]

InChI

InChI=1S/C57H46N4O9S2.ClH/c1-37-32-34-44(35-33-37)58-55-60-57(61(45-31-19-18-20-38(45)2)56(72-55)59-43-29-16-7-17-30-43)71-54-49(70-53(65)42-27-14-6-15-28-42)48(69-52(64)41-25-12-5-13-26-41)47(68-51(63)40-23-10-4-11-24-40)46(67-54)36-66-50(62)39-21-8-3-9-22-39;/h3-35,46-49,54H,36H2,1-2H3;1H/t46-,47-,48+,49-,54?;/m1./s1