(1-ethyl-1-methyl-piperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)ethanoate; 4-methylbenzenesulfonate

Systemtic Name: (1-ethyl-1-methyl-piperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)ethanoate; 4-methylbenzenesulfonate Openeye Name: (1-ethyl-1-methyl-piperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate; 4-methylbenzenesulfonate CAS Name: 2-(1-azepanyl)-2-(1,2-benzoxazol-3-yl)acetic acid (1-ethyl-1-methyl-4-piperidin-1-iumyl) ester; 4-methylbenzenesulfonate IUPAC Name: (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate; 4-methylbenzenesulfonate Traditional Name: 2-(azepan-1-yl)-2-indoxazen-3-yl-acetic acid (1-ethyl-1-methyl-piperidin-1-ium-4-yl) ester tosylate Formula: C30H41N3O6S MolecularWeight: 571.72804

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(CCC(CC1)OC(=O)C(C2=NOC3=CC=CC=C32)N4CCCCCC4)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1(CCC(CC1)OC(=O)C(C2=NOC3=CC=CC=C32)N4CCCCCC4)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C23H34N3O3.C7H8O3S/c1-3-26(2)16-12-18(13-17-26)28-23(27)22(25-14-8-4-5-9-15-25)21-19-10-6-7-11-20(19)29-24-21;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,10-11,18,22H,3-5,8-9,12-17H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1