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

Systemtic Name: 2-[4-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-4-ium-1-yl]pyrimidine Openeye Name: 2-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-4-ium-1-yl]pyrimidine CAS Name: 2-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-piperazin-4-iumyl]pyrimidine IUPAC Name: 2-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-4-ium-1-yl]pyrimidine Traditional Name: 2-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-4-ium-1-yl]pyrimidine Formula: C18H22ClN4O2+ MolecularWeight: 361.84588

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)C[NH+]3CCN(CC3)C4=NC=CC=N4)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)C[NH+]3CCN(CC3)C4=NC=CC=N4)Cl)OC1

InChI

InChI=1S/C18H21ClN4O2/c19-15-11-14(12-16-17(15)25-10-2-9-24-16)13-22-5-7-23(8-6-22)18-20-3-1-4-21-18/h1,3-4,11-12H,2,5-10,13H2/p+1