3-[4-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidanidyl-piperazin-1-ium-1-yl]propan-1-ol

Systemtic Name: 3-[4-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidanidyl-piperazin-1-ium-1-yl]propan-1-ol Openeye Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxido-piperazin-1-ium-1-yl]propan-1-ol CAS Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxido-1-piperazin-1-iumyl]-1-propanol IUPAC Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol Traditional Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxido-piperazin-1-ium-1-yl]propan-1-ol Formula: C21H25ClN2O2S MolecularWeight: 404.9534

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](CCN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)(CCCO)[O-]

Isomeric SMILES

C1C[N+](CCN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)(CCCO)[O-]

InChI

InChI=1S/C21H25ClN2O2S/c22-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)27-21)23-8-11-24(26,12-9-23)10-3-13-25/h1-2,4-7,15,19,25H,3,8-14H2