1-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(thiophen-3-ylmethyl)piperazin-4-ium

Systemtic Name: 1-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(thiophen-3-ylmethyl)piperazin-4-ium Openeye Name: 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(3-thienylmethyl)piperazin-4-ium CAS Name: 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(3-thiophenylmethyl)piperazin-4-ium IUPAC Name: 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(thiophen-3-ylmethyl)piperazin-4-ium Traditional Name: 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(3-thenyl)piperazin-4-ium Formula: C19H24ClN2O2S+ MolecularWeight: 379.92406

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)CN3CC[NH+](CC3)CC4=CSC=C4)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)CN3CC[NH+](CC3)CC4=CSC=C4)Cl)OC1

InChI

InChI=1S/C19H23ClN2O2S/c20-17-10-16(11-18-19(17)24-8-1-7-23-18)13-22-5-3-21(4-6-22)12-15-2-9-25-14-15/h2,9-11,14H,1,3-8,12-13H2/p+1