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

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

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Descriptors Computed from Structure

Canonical SMILES:

C#CC1=CC(=CC=C1)N=C(C2=CC(=C(C(=C2C(=NC3=CC=CC(=C3)C#C)N)C(=O)O)C(=O)N)C(=O)N)N

Isomeric SMILES

C#CC1=CC(=CC=C1)N=C(C2=CC(=C(C(=C2C(=NC3=CC=CC(=C3)C#C)N)C(=O)O)C(=O)N)C(=O)N)N

InChI

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