4-methylbenzenesulfonic acid; (phenylmethyl) 2,6-bis(azanyl)hexanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) 2,6-bis(azanyl)hexanoate Openeye Name: benzyl 2,6-diaminohexanoate; 4-methylbenzenesulfonic acid CAS Name: 2,6-diaminohexanoic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl 2,6-diaminohexanoate; 4-methylbenzenesulfonic acid Traditional Name: 2,6-diaminohexanoic acid benzyl ester; tosylic acid Formula: C27H36N2O8S2 MolecularWeight: 580.71334

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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.C1=CC=C(C=C1)COC(=O)C(CCCCN)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)C(CCCCN)N

InChI

InChI=1S/C13H20N2O2.2C7H8O3S/c14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,12H,4-5,8-10,14-15H2;2*2-5H,1H3,(H,8,9,10)