2,2-dioctylbutanedioate; 2,3,5-triphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium

Systemtic Name: 2,2-dioctylbutanedioate; 2,3,5-triphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium Openeye Name: 2,2-dioctylbutanedioate; 2,3,5-triphenyl-1,3-dihydrotetrazol-3-ium CAS Name: 2,2-dioctylbutanedioate; 2,3,5-triphenyl-1,3-dihydrotetrazol-3-ium IUPAC Name: 2,2-dioctylbutanedioate; 2,3,5-triphenyl-1,3-dihydrotetrazol-3-ium Traditional Name: 2,2-dioctylsuccinate; 2,3,5-triphenyl-1,3-dihydrotetrazol-3-ium Formula: C58H70N8O4 MolecularWeight: 943.2276

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(CCCCCCCC)(CC(=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

CCCCCCCCC(CCCCCCCC)(CC(=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/C20H38O4.2C19H16N4/c1-3-5-7-9-11-13-15-20(19(23)24,17-18(21)22)16-14-12-10-8-6-4-2;2*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/h3-17H2,1-2H3,(H,21,22)(H,23,24);2*1-15H,(H,20,21)