[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2-phenethylphenyl)methanone

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2-phenethylphenyl)methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2-phenethylphenyl)methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-(2-phenethylphenyl)methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2-phenethylphenyl)methanone Traditional Name: (2-phenethylphenyl)-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C27H29N2O3+ MolecularWeight: 429.53076

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4CCC5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4CCC5=CC=CC=C5

InChI

InChI=1S/C27H28N2O3/c30-27(24-9-5-4-8-23(24)12-10-21-6-2-1-3-7-21)29-16-14-28(15-17-29)19-22-11-13-25-26(18-22)32-20-31-25/h1-9,11,13,18H,10,12,14-17,19-20H2/p+1