3-phenylazanyl-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazol-5-yl)carbonylamino]propanoic acid

Systemtic Name: 3-phenylazanyl-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazol-5-yl)carbonylamino]propanoic acid Openeye Name: 3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid CAS Name: 3-anilino-2-[[oxo-[2-(4-pyridin-1-iumyl)-3H-benzimidazol-5-yl]methyl]amino]propanoic acid IUPAC Name: 3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid Traditional Name: 3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propionic acid Formula: C22H20N5O3+ MolecularWeight: 402.4259

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)NCC(C(=O)O)NC(=O)C2=CC3=C(C=C2)N=C(N3)C4=CC=[NH+]C=C4

Isomeric SMILES

C1=CC=C(C=C1)NCC(C(=O)O)NC(=O)C2=CC3=C(C=C2)N=C(N3)C4=CC=[NH+]C=C4

InChI

InChI=1S/C22H19N5O3/c28-21(27-19(22(29)30)13-24-16-4-2-1-3-5-16)15-6-7-17-18(12-15)26-20(25-17)14-8-10-23-11-9-14/h1-12,19,24H,13H2,(H,25,26)(H,27,28)(H,29,30)/p+1