N-(3-azanylpropyl)-5-chloranyl-2-methyl-3-phenyl-isoindole-1-carboxamide; 4-methylbenzenesulfonic acid

Systemtic Name: N-(3-azanylpropyl)-5-chloranyl-2-methyl-3-phenyl-isoindole-1-carboxamide; 4-methylbenzenesulfonic acid Openeye Name: N-(3-aminopropyl)-5-chloro-2-methyl-3-phenyl-isoindole-1-carboxamide; 4-methylbenzenesulfonic acid CAS Name: N-(3-aminopropyl)-5-chloro-2-methyl-3-phenyl-1-isoindolecarboxamide; 4-methylbenzenesulfonic acid IUPAC Name: N-(3-aminopropyl)-5-chloro-2-methyl-3-phenylisoindole-1-carboxamide; 4-methylbenzenesulfonic acid Traditional Name: N-(3-aminopropyl)-5-chloro-2-methyl-3-phenyl-isoindole-1-carboxamide; tosylic acid Formula: C26H28ClN3O4S MolecularWeight: 514.03622

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CN1C(=C2C=C(C=CC2=C1C(=O)NCCCN)Cl)C3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CN1C(=C2C=C(C=CC2=C1C(=O)NCCCN)Cl)C3=CC=CC=C3

InChI

InChI=1S/C19H20ClN3O.C7H8O3S/c1-23-17(13-6-3-2-4-7-13)16-12-14(20)8-9-15(16)18(23)19(24)22-11-5-10-21;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-9,12H,5,10-11,21H2,1H3,(H,22,24);2-5H,1H3,(H,8,9,10)