4-methylbenzenesulfonic acid; 1-(pyridin-2-ylmethyl)-1,4-diazepane

Systemtic Name: 4-methylbenzenesulfonic acid; 1-(pyridin-2-ylmethyl)-1,4-diazepane Openeye Name: 4-methylbenzenesulfonic acid; 1-(2-pyridylmethyl)-1,4-diazepane CAS Name: 4-methylbenzenesulfonic acid; 1-(2-pyridinylmethyl)-1,4-diazepane IUPAC Name: 4-methylbenzenesulfonic acid; 1-(pyridin-2-ylmethyl)-1,4-diazepane Traditional Name: 1-(2-pyridylmethyl)-1,4-diazepane; tosylic acid Formula: C32H41N3O9S3 MolecularWeight: 707.87764

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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.CC1=CC=C(C=C1)S(=O)(=O)O.C1CNCCN(C1)CC2=CC=CC=N2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1CNCCN(C1)CC2=CC=CC=N2

InChI

InChI=1S/C11H17N3.3C7H8O3S/c1-2-6-13-11(4-1)10-14-8-3-5-12-7-9-14;3*1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4,6,12H,3,5,7-10H2;3*2-5H,1H3,(H,8,9,10)