N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-aniline

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-aniline Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-aniline CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-nitroaniline IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline Traditional Name: ethyl-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]-piperonyl-amine Formula: C21H27N4O6S+ MolecularWeight: 463.52728

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1=CC2=C(C=C1)OCO2)C3=C(C=C(C=C3)S(=O)(=O)N4CC[NH+](CC4)C)[N+](=O)[O-]

Isomeric SMILES

CCN(CC1=CC2=C(C=C1)OCO2)C3=C(C=C(C=C3)S(=O)(=O)N4CC[NH+](CC4)C)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O6S/c1-3-23(14-16-4-7-20-21(12-16)31-15-30-20)18-6-5-17(13-19(18)25(26)27)32(28,29)24-10-8-22(2)9-11-24/h4-7,12-13H,3,8-11,14-15H2,1-2H3/p+1