4-methylbenzenesulfonate; N-methyl-N-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1,3-benzothiazol-2-amine

Systemtic Name: 4-methylbenzenesulfonate; N-methyl-N-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1,3-benzothiazol-2-amine Openeye Name: N-[1-[(E)-cinnamyl]pyrrolidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; N-methyl-N-[1-[(E)-3-phenylprop-2-enyl]-3-pyrrolidinyl]-1,3-benzothiazol-2-amine IUPAC Name: 4-methylbenzenesulfonate; N-methyl-N-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1,3-benzothiazol-2-amine Traditional Name: 1,3-benzothiazol-2-yl-[1-[(E)-cinnamyl]pyrrolidin-3-yl]-methyl-amine ditosylate Formula: C35H37N3O6S3-2 MolecularWeight: 691.87978

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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-].CN(C1CCN(C1)CC=CC2=CC=CC=C2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CN(C1CCN(C1)C/C=C/C2=CC=CC=C2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H23N3S.2C7H8O3S/c1-23(21-22-19-11-5-6-12-20(19)25-21)18-13-15-24(16-18)14-7-10-17-8-3-2-4-9-17;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-12,18H,13-16H2,1H3;2*2-5H,1H3,(H,8,9,10)/p-2/b10-7+;;