(2Z)-2-(7-chloranyl-2,5-dideuterio-[1,2,3,4]tetrazolo[1,5-a]quinoxalin-10-ium-4-ylidene)-N,2-dideuterio-N-(1-deuteriopyridin-1-ium-2-yl)ethanamide; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: (2Z)-2-(7-chloranyl-2,5-dideuterio-[1,2,3,4]tetrazolo[1,5-a]quinoxalin-10-ium-4-ylidene)-N,2-dideuterio-N-(1-deuteriopyridin-1-ium-2-yl)ethanamide; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: (2Z)-2-(7-chloro-2,5-dideuterio-tetrazolo[1,5-a]quinoxalin-10-ium-4-ylidene)-N,2-dideuterio-N-(1-deuteriopyridin-1-ium-2-yl)acetamide; 2,2,2-trifluoroacetate CAS Name: (2Z)-2-(7-chloro-2,5-dideuterio-4-tetrazolo[1,5-a]quinoxalin-10-iumylidene)-N,2-dideuterio-N-(1-deuterio-2-pyridin-1-iumyl)acetamide; 2,2,2-trifluoroacetate IUPAC Name: (2Z)-2-(7-chloro-2,5-dideuteriotetrazolo[1,5-a]quinoxalin-10-ium-4-ylidene)-N,2-dideuterio-N-(1-deuteriopyridin-1-ium-2-yl)acetamide; 2,2,2-trifluoroacetate Traditional Name: (2Z)-2-(7-chloro-2,5-dideuterio-tetrazolo[1,5-a]quinoxalin-10-ium-4-ylidene)-N,2-dideuterio-N-(1-deuteriopyridin-1-ium-2-yl)acetamide; 2,2,2-trifluoroacetate Formula: C19H12ClF6N7O5 MolecularWeight: 572.816708

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[NH+]C(=C1)NC(=O)C=C2C3=NNN=[N+]3C4=C(N2)C=C(C=C4)Cl.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

[2H]/C(=C/1\C2=NN(N=[N+]2C3=C(N1[2H])C=C(C=C3)Cl)[2H])/C(=O)N([2H])C4=CC=CC=[N+]4[2H].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C15H10ClN7O.2C2HF3O2/c16-9-4-5-12-10(7-9)18-11(15-20-21-22-23(12)15)8-14(24)19-13-3-1-2-6-17-13;2*3-2(4,5)1(6)7/h1-8H,(H2,17,18,19,24);2*(H,6,7)/i8D;;/hD4