2-[12-[2-azanyl-3-(phenylmethyl)benzimidazol-3-ium-1-yl]dodecyl]isoindole-1,3-dione bromide

Systemtic Name: 2-[12-[2-azanyl-3-(phenylmethyl)benzimidazol-3-ium-1-yl]dodecyl]isoindole-1,3-dione bromide Openeye Name: 2-[12-(2-amino-3-benzyl-benzimidazol-3-ium-1-yl)dodecyl]isoindoline-1,3-dione bromide CAS Name: 2-[12-[2-amino-3-(phenylmethyl)-1-benzimidazol-3-iumyl]dodecyl]isoindole-1,3-dione bromide IUPAC Name: 2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide Traditional Name: 2-[12-(2-amino-3-benzyl-benzimidazol-3-ium-1-yl)dodecyl]isoindoline-1,3-quinone bromide Formula: C34H41BrN4O2 MolecularWeight: 617.61894

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C[N+]2=C(N(C3=CC=CC=C32)CCCCCCCCCCCCN4C(=O)C5=CC=CC=C5C4=O)N.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)C[N+]2=C(N(C3=CC=CC=C32)CCCCCCCCCCCCN4C(=O)C5=CC=CC=C5C4=O)N.[Br-]

InChI

InChI=1S/C34H40N4O2.BrH/c35-34-36(30-22-14-15-23-31(30)38(34)26-27-18-10-9-11-19-27)24-16-7-5-3-1-2-4-6-8-17-25-37-32(39)28-20-12-13-21-29(28)33(37)40;/h9-15,18-23,35H,1-8,16-17,24-26H2;1H