3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-6-methoxy-1,3-benzoxazol-2-one

Systemtic Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-6-methoxy-1,3-benzoxazol-2-one Openeye Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-6-methoxy-1,3-benzoxazol-2-one CAS Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]-6-methoxy-1,3-benzoxazol-2-one IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-6-methoxy-1,3-benzoxazol-2-one Traditional Name: 6-methoxy-3-[(4-piperonylpiperazine-1,4-diium-1-yl)methyl]-1,3-benzoxazol-2-one Formula: C21H25N3O5+2 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)N(C(=O)O2)C[NH+]3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

COC1=CC2=C(C=C1)N(C(=O)O2)C[NH+]3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H23N3O5/c1-26-16-3-4-17-19(11-16)29-21(25)24(17)13-23-8-6-22(7-9-23)12-15-2-5-18-20(10-15)28-14-27-18/h2-5,10-11H,6-9,12-14H2,1H3/p+2