7-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-4-(thian-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 7-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-4-(thian-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 7-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-4-tetrahydrothiopyran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 7-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-4-(4-thianyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 7-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-4-(thian-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 7-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-4-tetrahydrothiopyran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C24H35N4OS+3 MolecularWeight: 427.6259

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Descriptors Computed from Structure

Canonical SMILES:

C1CSCCC1[NH+]2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCN(CC4)C5=CC=CC=[NH+]5

Isomeric SMILES

C1CSCCC1[NH+]2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCN(CC4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C24H32N4OS/c1-2-8-25-24(3-1)27-11-9-26(10-12-27)18-20-4-5-23-21(17-20)19-28(13-14-29-23)22-6-15-30-16-7-22/h1-5,8,17,22H,6-7,9-16,18-19H2/p+3