3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-6-bromanyl-8-methoxy-chromen-2-one

Systemtic Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-6-bromanyl-8-methoxy-chromen-2-one Openeye Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-6-bromo-8-methoxy-chromen-2-one CAS Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-6-bromo-8-methoxy-1-benzopyran-2-one IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-6-bromo-8-methoxychromen-2-one Traditional Name: 6-bromo-8-methoxy-3-(4-piperonylpiperazin-4-ium-1-carbonyl)coumarin Formula: C23H22BrN2O6+ MolecularWeight: 502.33458

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C2C(=CC(=C1)Br)C=C(C(=O)O2)C(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

COC1=C2C(=CC(=C1)Br)C=C(C(=O)O2)C(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H21BrN2O6/c1-29-20-11-16(24)9-15-10-17(23(28)32-21(15)20)22(27)26-6-4-25(5-7-26)12-14-2-3-18-19(8-14)31-13-30-18/h2-3,8-11H,4-7,12-13H2,1H3/p+1