7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione

Systemtic Name: 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione Openeye Name: 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione CAS Name: 7-[3-(1,3-benzothiazol-2-ylthio)propyl]-3-methyl-8-(3-methyl-1-piperidin-1-iumylidene)-5H-purine-2,6-dione IUPAC Name: 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione Traditional Name: 7-[3-(1,3-benzothiazol-2-ylthio)propyl]-3-methyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-quinone Formula: C22H27N6O2S2+ MolecularWeight: 471.61878

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[N+](=C2N=C3C(N2CCCSC4=NC5=CC=CC=C5S4)C(=O)NC(=O)N3C)C1

Isomeric SMILES

CC1CCC[N+](=C2N=C3C(N2CCCSC4=NC5=CC=CC=C5S4)C(=O)NC(=O)N3C)C1

InChI

InChI=1S/C22H26N6O2S2/c1-14-7-5-10-27(13-14)20-24-18-17(19(29)25-21(30)26(18)2)28(20)11-6-12-31-22-23-15-8-3-4-9-16(15)32-22/h3-4,8-9,14,17H,5-7,10-13H2,1-2H3/p+1