2,3-diethyl-2-hexyl-butanedioate; 2,3,5-triphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium

Systemtic Name: 2,3-diethyl-2-hexyl-butanedioate; 2,3,5-triphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium Openeye Name: 2,3-diethyl-2-hexyl-butanedioate; 2,3,5-triphenyl-1,3-dihydrotetrazol-3-ium CAS Name: 2,3-diethyl-2-hexylbutanedioate; 2,3,5-triphenyl-1,3-dihydrotetrazol-3-ium IUPAC Name: 2,3-diethyl-2-hexylbutanedioate; 2,3,5-triphenyl-1,3-dihydrotetrazol-3-ium Traditional Name: 2,3-diethyl-2-hexyl-succinate; 2,3,5-triphenyl-1,3-dihydrotetrazol-3-ium Formula: C52H58N8O4 MolecularWeight: 859.06812

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CC)(C(CC)C(=O)[O-])C(=O)[O-].C1=CC=C(C=C1)C2=N[NH+](N(N2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=N[NH+](N(N2)C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CCCCCCC(CC)(C(CC)C(=O)[O-])C(=O)[O-].C1=CC=C(C=C1)C2=N[NH+](N(N2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=N[NH+](N(N2)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/2C19H16N4.C14H26O4/c2*1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;1-4-7-8-9-10-14(6-3,13(17)18)11(5-2)12(15)16/h2*1-15H,(H,20,21);11H,4-10H2,1-3H3,(H,15,16)(H,17,18)