(2S)-1-[6-chloranyl-5-(4-ethenylpyridin-2-yl)pyridin-3-yl]oxy-N-methyl-3-phenyl-propan-2-amine; 4-methylbenzenesulfonic acid

Systemtic Name: (2S)-1-[6-chloranyl-5-(4-ethenylpyridin-2-yl)pyridin-3-yl]oxy-N-methyl-3-phenyl-propan-2-amine; 4-methylbenzenesulfonic acid Openeye Name: (2S)-1-[[6-chloro-5-(4-vinyl-2-pyridyl)-3-pyridyl]oxy]-N-methyl-3-phenyl-propan-2-amine; 4-methylbenzenesulfonic acid CAS Name: (2S)-1-[[6-chloro-5-(4-ethenyl-2-pyridinyl)-3-pyridinyl]oxy]-N-methyl-3-phenyl-2-propanamine; 4-methylbenzenesulfonic acid IUPAC Name: (2S)-1-[6-chloro-5-(4-ethenylpyridin-2-yl)pyridin-3-yl]oxy-N-methyl-3-phenylpropan-2-amine; 4-methylbenzenesulfonic acid Traditional Name: [(1S)-1-benzyl-2-[[6-chloro-5-(4-vinyl-2-pyridyl)-3-pyridyl]oxy]ethyl]-methyl-amine; tosylic acid Formula: C36H38ClN3O7S2 MolecularWeight: 724.28582

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CNC(CC1=CC=CC=C1)COC2=CN=C(C(=C2)C3=NC=CC(=C3)C=C)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CN[C@@H](CC1=CC=CC=C1)COC2=CN=C(C(=C2)C3=NC=CC(=C3)C=C)Cl

InChI

InChI=1S/C22H22ClN3O.2C7H8O3S/c1-3-16-9-10-25-21(12-16)20-13-19(14-26-22(20)23)27-15-18(24-2)11-17-7-5-4-6-8-17;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-10,12-14,18,24H,1,11,15H2,2H3;2*2-5H,1H3,(H,8,9,10)/t18-;;/m0../s1