[6-bromanyl-3-ethoxycarbonyl-1-methyl-2-[(4-methylphenyl)sulfanylmethyl]-5-oxidanyl-indol-4-yl]methyl-dimethyl-azanium chloride hydrate

Systemtic Name: [6-bromanyl-3-ethoxycarbonyl-1-methyl-2-[(4-methylphenyl)sulfanylmethyl]-5-oxidanyl-indol-4-yl]methyl-dimethyl-azanium chloride hydrate Openeye Name: [6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-(p-tolylsulfanylmethyl)indol-4-yl]methyl-dimethyl-ammonium chloride hydrate CAS Name: [6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-[[(4-methylphenyl)thio]methyl]-4-indolyl]methyl-dimethylammonium chloride hydrate IUPAC Name: [6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfanylmethyl]indol-4-yl]methyl-dimethylazanium chloride hydrate Traditional Name: [6-bromo-3-carbethoxy-5-hydroxy-1-methyl-2-[(p-tolylthio)methyl]indol-4-yl]methyl-dimethyl-ammonium chloride hydrate Formula: C23H30BrClN2O4S MolecularWeight: 545.9173

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)C[NH+](C)C)O)Br)C)CSC3=CC=C(C=C3)C.O.[Cl-]

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)C[NH+](C)C)O)Br)C)CSC3=CC=C(C=C3)C.O.[Cl-]

InChI

InChI=1S/C23H27BrN2O3S.ClH.H2O/c1-6-29-23(28)21-19(13-30-15-9-7-14(2)8-10-15)26(5)18-11-17(24)22(27)16(20(18)21)12-25(3)4;;/h7-11,27H,6,12-13H2,1-5H3;1H;1H2