1-[[3-[bis(azanyl)methylidene]-6-oxidanylidene-cyclohexa-1,4-dien-1-yl]methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 1-[[3-[bis(azanyl)methylidene]-6-oxidanylidene-cyclohexa-1,4-dien-1-yl]methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 4-[(4-carbamimidoylphenyl)methyl]-1-[[3-(diaminomethylene)-6-oxo-cyclohexa-1,4-dien-1-yl]methyl]pyrrole-3-carboxylic acid; 2,2,2-trifluoroacetic acid CAS Name: 4-[(4-carbamimidoylphenyl)methyl]-1-[[3-(diaminomethylidene)-6-oxo-1-cyclohexa-1,4-dienyl]methyl]-3-pyrrolecarboxylic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 4-[(4-carbamimidoylphenyl)methyl]-1-[[3-(diaminomethylidene)-6-oxocyclohexa-1,4-dien-1-yl]methyl]pyrrole-3-carboxylic acid; 2,2,2-trifluoroacetic acid Traditional Name: 4-(4-amidinobenzyl)-1-[[3-(diaminomethylene)-6-keto-cyclohexa-1,4-dien-1-yl]methyl]pyrrole-3-carboxylic acid; 2,2,2-trifluoroacetic acid Formula: C25H23F6N5O7 MolecularWeight: 619.469839

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC2=CN(C=C2C(=O)O)CC3=CC(=C(N)N)C=CC3=O)C(=N)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

Isomeric SMILES

C1=CC(=CC=C1CC2=CN(C=C2C(=O)O)CC3=CC(=C(N)N)C=CC3=O)C(=N)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C21H21N5O3.2C2HF3O2/c22-19(23)13-3-1-12(2-4-13)7-15-9-26(11-17(15)21(28)29)10-16-8-14(20(24)25)5-6-18(16)27;2*3-2(4,5)1(6)7/h1-6,8-9,11H,7,10,24-25H2,(H3,22,23)(H,28,29);2*(H,6,7)