2-[4-[(2-azanyl-2-azanylidene-ethyl)-phenyl-carbamoyl]-3-oxidanylidene-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-4-ium-2-yl]ethanoic acid

Systemtic Name: 2-[4-[(2-azanyl-2-azanylidene-ethyl)-phenyl-carbamoyl]-3-oxidanylidene-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-4-ium-2-yl]ethanoic acid Openeye Name: 2-[4-[(2-amino-2-imino-ethyl)-phenyl-carbamoyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-4-ium-2-yl]acetic acid CAS Name: 2-[4-[(N-(2-amino-2-iminoethyl)anilino)-oxomethyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-4-ium-2-yl]acetic acid IUPAC Name: 2-[4-[(2-amino-2-iminoethyl)-phenylcarbamoyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-4-ium-2-yl]acetic acid Traditional Name: 2-[4-[(2-amino-2-imino-ethyl)-phenyl-carbamoyl]-3-keto-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-4-ium-2-yl]acetic acid Formula: C28H30N5O4+ MolecularWeight: 500.5689

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2NC(C(=O)[N+]1(CCC3=CC=CC=C3)C(=O)N(CC(=N)N)C4=CC=CC=C4)CC(=O)O

Isomeric SMILES

C1C2=CC=CC=C2NC(C(=O)[N+]1(CCC3=CC=CC=C3)C(=O)N(CC(=N)N)C4=CC=CC=C4)CC(=O)O

InChI

InChI=1S/C28H29N5O4/c29-25(30)18-32(22-12-5-2-6-13-22)28(37)33(16-15-20-9-3-1-4-10-20)19-21-11-7-8-14-23(21)31-24(27(33)36)17-26(34)35/h1-14,24,31H,15-19H2,(H3-,29,30,34,35)/p+1