4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]methylidene]-2-(4-methoxyphenyl)isoquinoline-1,3-dione

Systemtic Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]methylidene]-2-(4-methoxyphenyl)isoquinoline-1,3-dione Openeye Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]methylene]-2-(4-methoxyphenyl)isoquinoline-1,3-dione CAS Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]methylidene]-2-(4-methoxyphenyl)isoquinoline-1,3-dione IUPAC Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]methylidene]-2-(4-methoxyphenyl)isoquinoline-1,3-dione Traditional Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]methylene]-2-(4-methoxyphenyl)isoquinoline-1,3-quinone Formula: C29H27N4O3S+ MolecularWeight: 511.61468

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=CN4CC[NH+](CC4)CC5=NC6=CC=CC=C6S5)C2=O

Isomeric SMILES

COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=CN4CC[NH+](CC4)CC5=NC6=CC=CC=C6S5)C2=O

InChI

InChI=1S/C29H26N4O3S/c1-36-21-12-10-20(11-13-21)33-28(34)23-7-3-2-6-22(23)24(29(33)35)18-31-14-16-32(17-15-31)19-27-30-25-8-4-5-9-26(25)37-27/h2-13,18H,14-17,19H2,1H3/p+1