[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-[4-(methylamino)-3-nitro-phenyl]methanone

Systemtic Name: [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-[4-(methylamino)-3-nitro-phenyl]methanone Openeye Name: [4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-[4-(methylamino)-3-nitro-phenyl]methanone CAS Name: [4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-[4-(methylamino)-3-nitrophenyl]methanone IUPAC Name: [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone Traditional Name: [4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]-[4-(methylamino)-3-nitro-phenyl]methanone Formula: C21H25N4O4+ MolecularWeight: 397.4476

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)[N+](=O)[O-]

Isomeric SMILES

CNC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)[N+](=O)[O-]

InChI

InChI=1S/C21H24N4O4/c1-22-18-4-3-17(13-19(18)25(27)28)21(26)24-9-7-23(8-10-24)14-15-2-5-20-16(12-15)6-11-29-20/h2-5,12-13,22H,6-11,14H2,1H3/p+1