4-methylbenzenesulfonic acid; 4-pyridin-3-yl-4,7-diazabicyclo[4.2.0]octane

Systemtic Name: 4-methylbenzenesulfonic acid; 4-pyridin-3-yl-4,7-diazabicyclo[4.2.0]octane Openeye Name: 4-methylbenzenesulfonic acid; 4-(3-pyridyl)-4,7-diazabicyclo[4.2.0]octane CAS Name: 4-methylbenzenesulfonic acid; 4-(3-pyridinyl)-4,7-diazabicyclo[4.2.0]octane IUPAC Name: 4-methylbenzenesulfonic acid; 4-pyridin-3-yl-4,7-diazabicyclo[4.2.0]octane Traditional Name: 4-(3-pyridyl)-4,7-diazabicyclo[4.2.0]octane; tosylic acid Formula: C32H39N3O9S3 MolecularWeight: 705.86176

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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.C1CN(CC2C1CN2)C3=CN=CC=C3

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.C1CN(CC2C1CN2)C3=CN=CC=C3

InChI

InChI=1S/C11H15N3.3C7H8O3S/c1-2-10(7-12-4-1)14-5-3-9-6-13-11(9)8-14;3*1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4,7,9,11,13H,3,5-6,8H2;3*2-5H,1H3,(H,8,9,10)