1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(3,5-dimethylphenyl)methyl]piperazin-4-ium

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(3,5-dimethylphenyl)methyl]piperazin-4-ium Openeye Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(3,5-dimethylphenyl)methyl]piperazin-4-ium CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(3,5-dimethylphenyl)methyl]piperazin-4-ium IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(3,5-dimethylphenyl)methyl]piperazin-4-ium Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3,5-dimethylbenzyl)piperazin-4-ium Formula: C22H29N2O4S+ MolecularWeight: 417.54166

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4)C

Isomeric SMILES

CC1=CC(=CC(=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4)C

InChI

InChI=1S/C22H28N2O4S/c1-17-12-18(2)14-19(13-17)16-23-6-8-24(9-7-23)29(25,26)20-4-5-21-22(15-20)28-11-3-10-27-21/h4-5,12-15H,3,6-11,16H2,1-2H3/p+1