3-[3,4-dimethoxy-5-[(1-prop-2-enylpyrrolidin-2-yl)methylcarbamoyl]phenyl]propyl 4-methylbenzenesulfonate

Systemtic Name: 3-[3,4-dimethoxy-5-[(1-prop-2-enylpyrrolidin-2-yl)methylcarbamoyl]phenyl]propyl 4-methylbenzenesulfonate Openeye Name: 3-[3-[(1-allylpyrrolidin-2-yl)methylcarbamoyl]-4,5-dimethoxy-phenyl]propyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 3-[3,4-dimethoxy-5-[oxo-[(1-prop-2-enyl-2-pyrrolidinyl)methylamino]methyl]phenyl]propyl ester IUPAC Name: 3-[3,4-dimethoxy-5-[(1-prop-2-enylpyrrolidin-2-yl)methylcarbamoyl]phenyl]propyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 3-[3-[(1-allylpyrrolidin-2-yl)methylcarbamoyl]-4,5-dimethoxy-phenyl]propyl ester Formula: C27H36N2O6S MolecularWeight: 516.64954

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCC2=CC(=C(C(=C2)C(=O)NCC3CCCN3CC=C)OC)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCC2=CC(=C(C(=C2)C(=O)NCC3CCCN3CC=C)OC)OC

InChI

InChI=1S/C27H36N2O6S/c1-5-14-29-15-6-9-22(29)19-28-27(30)24-17-21(18-25(33-3)26(24)34-4)8-7-16-35-36(31,32)23-12-10-20(2)11-13-23/h5,10-13,17-18,22H,1,6-9,14-16,19H2,2-4H3,(H,28,30)