5-(furan-2-yl)-2-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]cyclohexane-1,3-dione

Systemtic Name: 5-(furan-2-yl)-2-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]cyclohexane-1,3-dione Openeye Name: 5-(2-furyl)-2-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]cyclohexane-1,3-dione CAS Name: 5-(2-furanyl)-2-[2-[4-(2-methyl-1-oxopropyl)-1-piperazin-1-iumyl]ethyliminomethyl]cyclohexane-1,3-dione IUPAC Name: 5-(furan-2-yl)-2-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]cyclohexane-1,3-dione Traditional Name: 5-(2-furyl)-2-[2-(4-isobutyrylpiperazin-1-ium-1-yl)ethyliminomethyl]cyclohexane-1,3-quinone Formula: C21H30N3O4+ MolecularWeight: 388.4806

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)N1CC[NH+](CC1)CCN=CC2C(=O)CC(CC2=O)C3=CC=CO3

Isomeric SMILES

CC(C)C(=O)N1CC[NH+](CC1)CCN=CC2C(=O)CC(CC2=O)C3=CC=CO3

InChI

InChI=1S/C21H29N3O4/c1-15(2)21(27)24-9-7-23(8-10-24)6-5-22-14-17-18(25)12-16(13-19(17)26)20-4-3-11-28-20/h3-4,11,14-17H,5-10,12-13H2,1-2H3/p+1