2-[2-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]ethyl]isoquinolin-1-one

Systemtic Name: 2-[2-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]ethyl]isoquinolin-1-one Openeye Name: 2-[2-[[4-(p-tolylmethyl)-1,4-diazepan-4-ium-1-yl]sulfonyl]ethyl]isoquinolin-1-one CAS Name: 2-[2-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]ethyl]-1-isoquinolinone IUPAC Name: 2-[2-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]ethyl]isoquinolin-1-one Traditional Name: 2-[2-[[4-(4-methylbenzyl)-1,4-diazepan-4-ium-1-yl]sulfonyl]ethyl]isocarbostyril Formula: C24H30N3O3S+ MolecularWeight: 440.5783

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C[NH+]2CCCN(CC2)S(=O)(=O)CCN3C=CC4=CC=CC=C4C3=O

Isomeric SMILES

CC1=CC=C(C=C1)C[NH+]2CCCN(CC2)S(=O)(=O)CCN3C=CC4=CC=CC=C4C3=O

InChI

InChI=1S/C24H29N3O3S/c1-20-7-9-21(10-8-20)19-25-12-4-13-27(16-15-25)31(29,30)18-17-26-14-11-22-5-2-3-6-23(22)24(26)28/h2-3,5-11,14H,4,12-13,15-19H2,1H3/p+1