[(5-acetyloxy-6-bromanyl-1-methyl-3-octoxycarbonyl-indol-2-yl)methylsulfanyl-azanyl-methylidene]azanium

Systemtic Name: [(5-acetyloxy-6-bromanyl-1-methyl-3-octoxycarbonyl-indol-2-yl)methylsulfanyl-azanyl-methylidene]azanium Openeye Name: [(5-acetoxy-6-bromo-1-methyl-3-octoxycarbonyl-indol-2-yl)methylsulfanyl-amino-methylene]ammonium CAS Name: [[[5-acetyloxy-6-bromo-1-methyl-3-[octoxy(oxo)methyl]-2-indolyl]methylthio]-aminomethylidene]ammonium IUPAC Name: [(5-acetyloxy-6-bromo-1-methyl-3-octoxycarbonylindol-2-yl)methylsulfanyl-aminomethylidene]azanium Traditional Name: [[(5-acetoxy-6-bromo-1-methyl-3-octoxycarbonyl-indol-2-yl)methylthio]-amino-methylene]ammonium Formula: C22H31BrN3O4S+ MolecularWeight: 513.46824

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C)CSC(=[NH2+])N

Isomeric SMILES

CCCCCCCCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C)CSC(=[NH2+])N

InChI

InChI=1S/C22H30BrN3O4S/c1-4-5-6-7-8-9-10-29-21(28)20-15-11-19(30-14(2)27)16(23)12-17(15)26(3)18(20)13-31-22(24)25/h11-12H,4-10,13H2,1-3H3,(H3,24,25)/p+1