methyl 3-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate

Systemtic Name: methyl 3-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate Openeye Name: methyl 3-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate CAS Name: 3-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate Traditional Name: 3-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoic acid methyl ester Formula: C21H25N3O2S+2 MolecularWeight: 383.5071

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)C[NH+]2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)C[NH+]2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H23N3O2S/c1-26-21(25)17-6-4-5-16(13-17)14-23-9-11-24(12-10-23)15-20-22-18-7-2-3-8-19(18)27-20/h2-8,13H,9-12,14-15H2,1H3/p+2