(3S)-3-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

Systemtic Name: (3S)-3-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one Openeye Name: (3S)-3-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one CAS Name: (3S)-3-[[2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl]thio]-1,3,4,5-tetrahydro-1-benzazepin-2-one IUPAC Name: (3S)-3-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one Traditional Name: (3S)-3-[[2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl]thio]-1,3,4,5-tetrahydro-1-benzazepin-2-one Formula: C21H25N4O2S+ MolecularWeight: 397.5138

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=CC=CC=C2NC(=O)C1SCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

C1CC2=CC=CC=C2NC(=O)[C@H]1SCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H24N4O2S/c26-20(25-13-11-24(12-14-25)19-7-3-4-10-22-19)15-28-18-9-8-16-5-1-2-6-17(16)23-21(18)27/h1-7,10,18H,8-9,11-15H2,(H,23,27)/p+1/t18-/m0/s1