(3S)-1-[2-[(4-bromanyl-3-methyl-phenyl)amino]-2-oxidanylidene-ethyl]-N-phenyl-piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-1-[2-[(4-bromanyl-3-methyl-phenyl)amino]-2-oxidanylidene-ethyl]-N-phenyl-piperidin-1-ium-3-carboxamide Openeye Name: (3S)-1-[2-(4-bromo-3-methyl-anilino)-2-oxo-ethyl]-N-phenyl-piperidin-1-ium-3-carboxamide CAS Name: (3S)-1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-phenyl-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-3-carboxamide Traditional Name: (3S)-1-[2-(4-bromo-3-methyl-anilino)-2-keto-ethyl]-N-phenyl-piperidin-1-ium-3-carboxamide Formula: C21H25BrN3O2+ MolecularWeight: 431.3461

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC(=O)C[NH+]2CCCC(C2)C(=O)NC3=CC=CC=C3)Br

Isomeric SMILES

CC1=C(C=CC(=C1)NC(=O)C[NH+]2CCC[C@@H](C2)C(=O)NC3=CC=CC=C3)Br

InChI

InChI=1S/C21H24BrN3O2/c1-15-12-18(9-10-19(15)22)23-20(26)14-25-11-5-6-16(13-25)21(27)24-17-7-3-2-4-8-17/h2-4,7-10,12,16H,5-6,11,13-14H2,1H3,(H,23,26)(H,24,27)/p+1/t16-/m0/s1