2,3-diaminocarbonyl-5,6-bis[N'-(2-ethynylphenyl)carbamimidoyl]benzoic acid

Systemtic Name: 2,3-diaminocarbonyl-5,6-bis[N'-(2-ethynylphenyl)carbamimidoyl]benzoic acid Openeye Name: 2,3-dicarbamoyl-5,6-bis[N'-(2-ethynylphenyl)carbamimidoyl]benzoic acid CAS Name: 2,3-bis[amino-(2-ethynylphenyl)iminomethyl]-5,6-dicarbamoylbenzoic acid IUPAC Name: 2,3-dicarbamoyl-5,6-bis[N'-(2-ethynylphenyl)carbamimidoyl]benzoic acid Traditional Name: 2,3-dicarbamoyl-5,6-bis[N'-(2-ethynylphenyl)amidino]benzoic acid Formula: C27H20N6O4 MolecularWeight: 492.4855

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C#CC1=CC=CC=C1N=C(C2=CC(=C(C(=C2C(=NC3=CC=CC=C3C#C)N)C(=O)O)C(=O)N)C(=O)N)N

Isomeric SMILES

C#CC1=CC=CC=C1N=C(C2=CC(=C(C(=C2C(=NC3=CC=CC=C3C#C)N)C(=O)O)C(=O)N)C(=O)N)N

InChI

InChI=1S/C27H20N6O4/c1-3-14-9-5-7-11-18(14)32-23(28)16-13-17(25(30)34)21(26(31)35)22(27(36)37)20(16)24(29)33-19-12-8-6-10-15(19)4-2/h1-2,5-13H,(H2,28,32)(H2,29,33)(H2,30,34)(H2,31,35)(H,36,37)