4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-6,7-dimethyl-chromen-2-one

Systemtic Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-6,7-dimethyl-chromen-2-one Openeye Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-6,7-dimethyl-chromen-2-one CAS Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]-6,7-dimethyl-1-benzopyran-2-one IUPAC Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-6,7-dimethylchromen-2-one Traditional Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-6,7-dimethyl-coumarin Formula: C24H27N3O2S+2 MolecularWeight: 421.55508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)C(=CC(=O)O2)C[NH+]3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4)C

Isomeric SMILES

CC1=C(C=C2C(=C1)C(=CC(=O)O2)C[NH+]3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4)C

InChI

InChI=1S/C24H25N3O2S/c1-16-11-19-18(13-24(28)29-21(19)12-17(16)2)14-26-7-9-27(10-8-26)15-23-25-20-5-3-4-6-22(20)30-23/h3-6,11-13H,7-10,14-15H2,1-2H3/p+2