7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-4H-1,4-benzoxazin-3-one

Systemtic Name: 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-4H-1,4-benzoxazin-3-one Openeye Name: 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-4H-1,4-benzoxazin-3-one CAS Name: 7-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-4H-1,4-benzoxazin-3-one IUPAC Name: 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-4H-1,4-benzoxazin-3-one Traditional Name: 7-(4-piperonylpiperazin-4-ium-1-carbonyl)-4H-1,4-benzoxazin-3-one Formula: C21H22N3O5+ MolecularWeight: 396.41648

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC5=C(C=C4)NC(=O)CO5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC5=C(C=C4)NC(=O)CO5

InChI

InChI=1S/C21H21N3O5/c25-20-12-27-18-10-15(2-3-16(18)22-20)21(26)24-7-5-23(6-8-24)11-14-1-4-17-19(9-14)29-13-28-17/h1-4,9-10H,5-8,11-13H2,(H,22,25)/p+1