1-[12-[2-azanyl-3-(phenylmethyl)benzimidazol-3-ium-1-yl]dodecyl]-3-(phenylmethyl)benzimidazol-3-ium-2-amine; 2-oxidanyl-2-oxidanylidene-ethanoate

Systemtic Name: 1-[12-[2-azanyl-3-(phenylmethyl)benzimidazol-3-ium-1-yl]dodecyl]-3-(phenylmethyl)benzimidazol-3-ium-2-amine; 2-oxidanyl-2-oxidanylidene-ethanoate Openeye Name: 1-[12-(2-amino-3-benzyl-benzimidazol-3-ium-1-yl)dodecyl]-3-benzyl-benzimidazol-3-ium-2-amine; 2-hydroxy-2-oxo-acetate CAS Name: 1-[12-[2-amino-3-(phenylmethyl)-1-benzimidazol-3-iumyl]dodecyl]-3-(phenylmethyl)-2-benzimidazol-3-iumamine; 2-hydroxy-2-oxoacetate IUPAC Name: 1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine; 2-hydroxy-2-oxoacetate Traditional Name: [1-[12-(2-amino-3-benzyl-benzimidazol-3-ium-1-yl)dodecyl]-3-benzyl-benzimidazol-3-ium-2-yl]amine dibinoxalate Formula: C44H52N6O8 MolecularWeight: 792.91908

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C[N+]2=C(N(C3=CC=CC=C32)CCCCCCCCCCCCN4C5=CC=CC=C5[N+](=C4N)CC6=CC=CC=C6)N.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O

Isomeric SMILES

C1=CC=C(C=C1)C[N+]2=C(N(C3=CC=CC=C32)CCCCCCCCCCCCN4C5=CC=CC=C5[N+](=C4N)CC6=CC=CC=C6)N.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O

InChI

InChI=1S/C40H48N6.2C2H2O4/c41-39-43(35-25-15-17-27-37(35)45(39)31-33-21-11-9-12-22-33)29-19-7-5-3-1-2-4-6-8-20-30-44-36-26-16-18-28-38(36)46(40(44)42)32-34-23-13-10-14-24-34;2*3-1(4)2(5)6/h9-18,21-28,41-42H,1-8,19-20,29-32H2;2*(H,3,4)(H,5,6)