4-[[4-[(5-chloranyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbonyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[(5-chloranyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbonyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-oxomethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C21H21ClN3O3+ MolecularWeight: 398.86274

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC4=C(C(=C3)Cl)OCCO4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC4=C(C(=C3)Cl)OCCO4

InChI

InChI=1S/C21H20ClN3O3/c22-18-11-17(12-19-20(18)28-10-9-27-19)21(26)25-7-5-24(6-8-25)14-16-3-1-15(13-23)2-4-16/h1-4,11-12H,5-10,14H2/p+1