4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-2-(phenylmethyl)pyrazol-3-amine

Systemtic Name: 4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-2-(phenylmethyl)pyrazol-3-amine Openeye Name: 2-benzyl-4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]pyrazol-3-amine CAS Name: 4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-2-(phenylmethyl)-3-pyrazolamine IUPAC Name: 2-benzyl-4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]pyrazol-3-amine Traditional Name: [2-benzyl-4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]pyrazol-3-yl]amine Formula: C24H30N5O4S+ MolecularWeight: 484.5911

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=C(N(N=C4)CC5=CC=CC=C5)N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=C(N(N=C4)CC5=CC=CC=C5)N)OC1

InChI

InChI=1S/C24H29N5O4S/c25-24-20(16-26-29(24)17-19-5-2-1-3-6-19)18-27-9-11-28(12-10-27)34(30,31)21-7-8-22-23(15-21)33-14-4-13-32-22/h1-3,5-8,15-16H,4,9-14,17-18,25H2/p+1