6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

Systemtic Name: 6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one Openeye Name: 6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one CAS Name: 6-[[4-[(2,3,4-trimethoxyphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]-3H-1,3-benzoxazol-2-one IUPAC Name: 6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one Traditional Name: 6-[4-(2,3,4-trimethoxybenzyl)piperazin-4-ium-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one Formula: C21H26N3O7S+ MolecularWeight: 464.51204

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)O4)OC)OC

Isomeric SMILES

COC1=C(C(=C(C=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)O4)OC)OC

InChI

InChI=1S/C21H25N3O7S/c1-28-17-7-4-14(19(29-2)20(17)30-3)13-23-8-10-24(11-9-23)32(26,27)15-5-6-16-18(12-15)31-21(25)22-16/h4-7,12H,8-11,13H2,1-3H3,(H,22,25)/p+1