4-methylbenzenesulfonic acid; (phenylmethyl) 2-[6-(6-azanylhexylamino)hexylamino]ethanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) 2-[6-(6-azanylhexylamino)hexylamino]ethanoate Openeye Name: benzyl 2-[6-(6-aminohexylamino)hexylamino]acetate; 4-methylbenzenesulfonic acid CAS Name: 2-[6-(6-aminohexylamino)hexylamino]acetic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl 2-[6-(6-aminohexylamino)hexylamino]acetate; 4-methylbenzenesulfonic acid Traditional Name: 2-[6-(6-aminohexylamino)hexylamino]acetic acid benzyl ester; tosylic acid Formula: C28H45N3O5S MolecularWeight: 535.739

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CNCCCCCCNCCCCCCN

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CNCCCCCCNCCCCCCN

InChI

InChI=1S/C21H37N3O2.C7H8O3S/c22-14-8-1-2-9-15-23-16-10-3-4-11-17-24-18-21(25)26-19-20-12-6-5-7-13-20;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,12-13,23-24H,1-4,8-11,14-19,22H2;2-5H,1H3,(H,8,9,10)