6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]carbonyl]-4H-1,4-benzothiazin-3-one

Systemtic Name: 6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]carbonyl]-4H-1,4-benzothiazin-3-one Openeye Name: 6-[4-(p-tolylmethyl)-1,4-diazepan-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one CAS Name: 6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-oxomethyl]-4H-1,4-benzothiazin-3-one IUPAC Name: 6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one Traditional Name: 6-[4-(4-methylbenzyl)-1,4-diazepan-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one Formula: C22H26N3O2S+ MolecularWeight: 396.52574

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)C3=CC4=C(C=C3)SCC(=O)N4

Isomeric SMILES

CC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)C3=CC4=C(C=C3)SCC(=O)N4

InChI

InChI=1S/C22H25N3O2S/c1-16-3-5-17(6-4-16)14-24-9-2-10-25(12-11-24)22(27)18-7-8-20-19(13-18)23-21(26)15-28-20/h3-8,13H,2,9-12,14-15H2,1H3,(H,23,26)/p+1