2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]ethanone

Systemtic Name: 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]ethanone Openeye Name: 2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzyl-1,4-diazepan-4-ium-1-yl)ethanone CAS Name: 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]ethanone IUPAC Name: 2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzyl-1,4-diazepan-4-ium-1-yl)ethanone Traditional Name: 2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzyl-1,4-diazepan-4-ium-1-yl)ethanone Formula: C22H26N3O2S+ MolecularWeight: 396.52574

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)COCC2=NC3=CC=CC=C3S2)CC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)COCC2=NC3=CC=CC=C3S2)CC4=CC=CC=C4

InChI

InChI=1S/C22H25N3O2S/c26-22(17-27-16-21-23-19-9-4-5-10-20(19)28-21)25-12-6-11-24(13-14-25)15-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2/p+1