1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-nitro-phenyl]sulfonylazepane

Systemtic Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-nitro-phenyl]sulfonylazepane Openeye Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-nitro-phenyl]sulfonylazepane CAS Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-nitrophenyl]sulfonylazepane IUPAC Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]sulfonylazepane Traditional Name: 1-[3-nitro-4-(4-piperonylpiperazin-4-ium-1-yl)phenyl]sulfonylazepane Formula: C24H31N4O6S+ MolecularWeight: 503.59114

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)[N+](=O)[O-]

InChI

InChI=1S/C24H30N4O6S/c29-28(30)22-16-20(35(31,32)27-9-3-1-2-4-10-27)6-7-21(22)26-13-11-25(12-14-26)17-19-5-8-23-24(15-19)34-18-33-23/h5-8,15-16H,1-4,9-14,17-18H2/p+1