(4-azanyl-2-chloranyl-phenyl)carbonyl-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]azanium trichloride

Systemtic Name: (4-azanyl-2-chloranyl-phenyl)carbonyl-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]azanium trichloride Openeye Name: (4-amino-2-chloro-benzoyl)-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]ammonium trichloride CAS Name: [(4-amino-2-chlorophenyl)-oxomethyl]-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]ethyl]ammonium trichloride IUPAC Name: (4-amino-2-chlorobenzoyl)-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]azanium trichloride Traditional Name: (4-amino-2-chloro-benzoyl)-[2-(4-piperonylpiperazine-1,4-diium-1-yl)ethyl]ammonium trichloride Formula: C21H28Cl4N4O3 MolecularWeight: 526.28402

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC[NH+]1CC[NH2+]C(=O)C2=C(C=C(C=C2)N)Cl)CC3=CC4=C(C=C3)OCO4.[Cl-].[Cl-].[Cl-]

Isomeric SMILES

C1C[NH+](CC[NH+]1CC[NH2+]C(=O)C2=C(C=C(C=C2)N)Cl)CC3=CC4=C(C=C3)OCO4.[Cl-].[Cl-].[Cl-]

InChI

InChI=1S/C21H25ClN4O3.3ClH/c22-18-12-16(23)2-3-17(18)21(27)24-5-6-25-7-9-26(10-8-25)13-15-1-4-19-20(11-15)29-14-28-19;;;/h1-4,11-12H,5-10,13-14,23H2,(H,24,27);3*1H