2-methylbenzenesulfonate; [2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenyl-methanol

Systemtic Name: 2-methylbenzenesulfonate; [2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenyl-methanol Openeye Name: 2-methylbenzenesulfonate; [2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenyl-methanol CAS Name: 2-methylbenzenesulfonate; [2-[3-(1-methyl-1-piperidin-1-iumyl)propoxy]phenyl]-phenylmethanol IUPAC Name: 2-methylbenzenesulfonate; [2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenylmethanol Traditional Name: 2-methylbesylate; [2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]-phenyl-methanol Formula: C29H37NO5S MolecularWeight: 511.67278

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1S(=O)(=O)[O-].C[N+]1(CCCCC1)CCCOC2=CC=CC=C2C(C3=CC=CC=C3)O

Isomeric SMILES

CC1=CC=CC=C1S(=O)(=O)[O-].C[N+]1(CCCCC1)CCCOC2=CC=CC=C2C(C3=CC=CC=C3)O

InChI

InChI=1S/C22H30NO2.C7H8O3S/c1-23(15-8-3-9-16-23)17-10-18-25-21-14-7-6-13-20(21)22(24)19-11-4-2-5-12-19;1-6-4-2-3-5-7(6)11(8,9)10/h2,4-7,11-14,22,24H,3,8-10,15-18H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1