4-methylbenzenesulfonic acid; 1-(pyridin-3-ylmethyl)-1,4-diazepane

Systemtic Name: 4-methylbenzenesulfonic acid; 1-(pyridin-3-ylmethyl)-1,4-diazepane Openeye Name: 4-methylbenzenesulfonic acid; 1-(3-pyridylmethyl)-1,4-diazepane CAS Name: 4-methylbenzenesulfonic acid; 1-(3-pyridinylmethyl)-1,4-diazepane IUPAC Name: 4-methylbenzenesulfonic acid; 1-(pyridin-3-ylmethyl)-1,4-diazepane Traditional Name: 1-(3-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=CN=CC=C2

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=CN=CC=C2

InChI

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