methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate

Systemtic Name: methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[2,3-dihydro-1,4-benzodioxin-6-yl(oxo)methyl]amino]-4-(4-methyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-(2,3-dihydro-1,4-benzodioxin-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C22H26N3O5+ MolecularWeight: 412.45894

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=CC4=C(C=C3)OCCO4

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C22H25N3O5/c1-24-7-9-25(10-8-24)18-5-3-16(22(27)28-2)13-17(18)23-21(26)15-4-6-19-20(14-15)30-12-11-29-19/h3-6,13-14H,7-12H2,1-2H3,(H,23,26)/p+1