2-[(3Z)-5-bromanyl-3-(5-carbamimidoyl-1,7a-dihydrobenzimidazol-2-ylidene)-4-oxidanylidene-cyclohexa-1,5-dien-1-yl]butanedioate

Systemtic Name: 2-[(3Z)-5-bromanyl-3-(5-carbamimidoyl-1,7a-dihydrobenzimidazol-2-ylidene)-4-oxidanylidene-cyclohexa-1,5-dien-1-yl]butanedioate Openeye Name: 2-[(3Z)-5-bromo-3-(5-carbamimidoyl-1,7a-dihydrobenzimidazol-2-ylidene)-4-oxo-cyclohexa-1,5-dien-1-yl]butanedioate CAS Name: 2-[(3Z)-5-bromo-3-(5-carbamimidoyl-1,7a-dihydrobenzimidazol-2-ylidene)-4-oxo-1-cyclohexa-1,5-dienyl]butanedioate IUPAC Name: 2-[(3Z)-5-bromo-3-(5-carbamimidoyl-1,7a-dihydrobenzimidazol-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]butanedioate Traditional Name: 2-[(3Z)-3-(5-amidino-1,7a-dihydrobenzimidazol-2-ylidene)-5-bromo-4-keto-cyclohexa-1,5-dien-1-yl]succinate Formula: C18H13BrN4O5-2 MolecularWeight: 445.22362

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC2=NC(=C3C=C(C=C(C3=O)Br)C(CC(=O)[O-])C(=O)[O-])NC21)C(=N)N

Isomeric SMILES

C1=CC(=CC2=N/C(=C\3/C=C(C=C(C3=O)Br)C(CC(=O)[O-])C(=O)[O-])/NC21)C(=N)N

InChI

InChI=1S/C18H15BrN4O5/c19-11-4-8(9(18(27)28)6-14(24)25)3-10(15(11)26)17-22-12-2-1-7(16(20)21)5-13(12)23-17/h1-5,9,12,22H,6H2,(H3,20,21)(H,24,25)(H,27,28)/p-2/b17-10-