4-[2-[4-[(6R)-3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine-1,4-diium-1-yl]ethoxy]-4-oxidanylidene-butanoate

Systemtic Name: 4-[2-[4-[(6R)-3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine-1,4-diium-1-yl]ethoxy]-4-oxidanylidene-butanoate Openeye Name: 4-[2-[4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine-1,4-diium-1-yl]ethoxy]-4-oxo-butanoate CAS Name: 4-[2-[4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-1-piperazine-1,4-diiumyl]ethoxy]-4-oxobutanoate IUPAC Name: 4-[2-[4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine-1,4-diium-1-yl]ethoxy]-4-oxobutanoate Traditional Name: 4-[2-[4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine-1,4-diium-1-yl]ethoxy]-4-keto-butyrate Formula: C24H28ClN2O4S+ MolecularWeight: 476.00812

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC[NH+]1CCOC(=O)CCC(=O)[O-])C2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24

Isomeric SMILES

C1C[NH+](CC[NH+]1CCOC(=O)CCC(=O)[O-])[C@@H]2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24

InChI

InChI=1S/C24H27ClN2O4S/c25-18-5-6-21-17(15-18)16-20(19-3-1-2-4-22(19)32-21)27-11-9-26(10-12-27)13-14-31-24(30)8-7-23(28)29/h1-6,15,20H,7-14,16H2,(H,28,29)/p+1/t20-/m1/s1