1-[(5R)-3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-(3-methoxypropyl)piperazine-1,4-diium

Systemtic Name: 1-[(5R)-3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-(3-methoxypropyl)piperazine-1,4-diium Openeye Name: 1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-(3-methoxypropyl)piperazine-1,4-diium CAS Name: 1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-(3-methoxypropyl)piperazine-1,4-diium IUPAC Name: 1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-(3-methoxypropyl)piperazine-1,4-diium Traditional Name: 1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-(3-methoxypropyl)piperazine-1,4-diium Formula: C22H29ClN2OS+2 MolecularWeight: 404.99646

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Descriptors Computed from Structure

Canonical SMILES:

COCCC[NH+]1CC[NH+](CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

Isomeric SMILES

COCCC[NH+]1CC[NH+](CC1)[C@@H]2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C22H27ClN2OS/c1-26-14-4-9-24-10-12-25(13-11-24)20-15-17-5-2-3-6-21(17)27-22-8-7-18(23)16-19(20)22/h2-3,5-8,16,20H,4,9-15H2,1H3/p+2/t20-/m1/s1