2-[(6-bromanyl-1H-indol-3-yl)carbonylamino]-3-(1,3-dimethyl-5-methylsulfanyl-imidazol-1-ium-4-yl)propanoic acid

Systemtic Name: 2-[(6-bromanyl-1H-indol-3-yl)carbonylamino]-3-(1,3-dimethyl-5-methylsulfanyl-imidazol-1-ium-4-yl)propanoic acid Openeye Name: 2-[(6-bromo-1H-indole-3-carbonyl)amino]-3-(1,3-dimethyl-5-methylsulfanyl-imidazol-1-ium-4-yl)propanoic acid CAS Name: 2-[[(6-bromo-1H-indol-3-yl)-oxomethyl]amino]-3-[1,3-dimethyl-5-(methylthio)-4-imidazol-1-iumyl]propanoic acid IUPAC Name: 2-[(6-bromo-1H-indole-3-carbonyl)amino]-3-(1,3-dimethyl-5-methylsulfanylimidazol-1-ium-4-yl)propanoic acid Traditional Name: 2-[(6-bromo-1H-indole-3-carbonyl)amino]-3-[1,3-dimethyl-5-(methylthio)imidazol-1-ium-4-yl]propionic acid Formula: C18H20BrN4O3S+ MolecularWeight: 452.3454

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=[N+](C(=C1CC(C(=O)O)NC(=O)C2=CNC3=C2C=CC(=C3)Br)SC)C

Isomeric SMILES

CN1C=[N+](C(=C1CC(C(=O)O)NC(=O)C2=CNC3=C2C=CC(=C3)Br)SC)C

InChI

InChI=1S/C18H19BrN4O3S/c1-22-9-23(2)17(27-3)15(22)7-14(18(25)26)21-16(24)12-8-20-13-6-10(19)4-5-11(12)13/h4-6,8-9,14H,7H2,1-3H3,(H2-,20,21,24,25,26)/p+1