[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-bromanyl-5-ethoxy-4-methoxy-phenyl)methanone

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-bromanyl-5-ethoxy-4-methoxy-phenyl)methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-bromo-5-ethoxy-4-methoxy-phenyl)methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone Traditional Name: (3-bromo-5-ethoxy-4-methoxy-phenyl)-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C22H26BrN2O5+ MolecularWeight: 478.35624

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)Br)OC

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)Br)OC

InChI

InChI=1S/C22H25BrN2O5/c1-3-28-20-12-16(11-17(23)21(20)27-2)22(26)25-8-6-24(7-9-25)13-15-4-5-18-19(10-15)30-14-29-18/h4-5,10-12H,3,6-9,13-14H2,1-2H3/p+1