methyl 2-(2-azanyl-3-prop-2-enyl-benzimidazol-1-ium-1-yl)ethanoate bromide

Systemtic Name: methyl 2-(2-azanyl-3-prop-2-enyl-benzimidazol-1-ium-1-yl)ethanoate bromide Openeye Name: methyl 2-(3-allyl-2-amino-benzimidazol-1-ium-1-yl)acetate bromide CAS Name: 2-(2-amino-3-prop-2-enyl-1-benzimidazol-1-iumyl)acetic acid methyl ester bromide IUPAC Name: methyl 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)acetate bromide Traditional Name: 2-(3-allyl-2-amino-benzimidazol-1-ium-1-yl)acetic acid methyl ester bromide Formula: C13H16BrN3O2 MolecularWeight: 326.18904

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C[N+]1=C(N(C2=CC=CC=C21)CC=C)N.[Br-]

Isomeric SMILES

COC(=O)C[N+]1=C(N(C2=CC=CC=C21)CC=C)N.[Br-]

InChI

InChI=1S/C13H15N3O2.BrH/c1-3-8-15-10-6-4-5-7-11(10)16(13(15)14)9-12(17)18-2;/h3-7,14H,1,8-9H2,2H3;1H