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

Systemtic Name: (3S)-3-[3-oxidanylidene-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one Openeye Name: (3S)-3-[3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one CAS Name: (3S)-3-[[3-oxo-3-[4-(2-pyridin-1-iumyl)-1-piperazinyl]propyl]thio]-1,3,4,5-tetrahydro-1-benzazepin-2-one IUPAC Name: (3S)-3-[3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one Traditional Name: (3S)-3-[[3-keto-3-(4-pyridin-1-ium-2-ylpiperazino)propyl]thio]-1,3,4,5-tetrahydro-1-benzazepin-2-one Formula: C22H27N4O2S+ MolecularWeight: 411.54038

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=CC=CC=C2NC(=O)C1SCCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

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

InChI

InChI=1S/C22H26N4O2S/c27-21(26-14-12-25(13-15-26)20-7-3-4-11-23-20)10-16-29-19-9-8-17-5-1-2-6-18(17)24-22(19)28/h1-7,11,19H,8-10,12-16H2,(H,24,28)/p+1/t19-/m0/s1