3-[4-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol; methanesulfonic acid

Systemtic Name: 3-[4-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol; methanesulfonic acid Openeye Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol; methanesulfonic acid CAS Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-piperazinyl]-1-propanol; methanesulfonic acid IUPAC Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol; methanesulfonic acid Traditional Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazino]propan-1-ol; mesylic acid Formula: C23H33ClN2O7S3 MolecularWeight: 581.16532

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1CCCO)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

Isomeric SMILES

CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1CCCO)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C21H25ClN2OS.2CH4O3S/c22-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)26-21)24-11-9-23(10-12-24)8-3-13-25;2*1-5(2,3)4/h1-2,4-7,15,19,25H,3,8-14H2;2*1H3,(H,2,3,4)