2,2-bis(2-ethylhexyl)butanedioate; 2,3-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-5-carbonitrile

Systemtic Name: 2,2-bis(2-ethylhexyl)butanedioate; 2,3-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-5-carbonitrile Openeye Name: 2,2-bis(2-ethylhexyl)butanedioate; 2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-carbonitrile CAS Name: 2,2-bis(2-ethylhexyl)butanedioate; 2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-carbonitrile IUPAC Name: 2,2-bis(2-ethylhexyl)butanedioate; 2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-carbonitrile Traditional Name: 2,2-bis(2-ethylhexyl)succinate; 2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-carbonitrile Formula: C48H60N10O4 MolecularWeight: 841.0546

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CC(CC(CC)CCCC)(CC(=O)[O-])C(=O)[O-].C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C#N.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C#N

Isomeric SMILES

CCCCC(CC)CC(CC(CC)CCCC)(CC(=O)[O-])C(=O)[O-].C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C#N.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C#N

InChI

InChI=1S/C20H38O4.2C14H11N5/c1-5-9-11-16(7-3)13-20(19(23)24,15-18(21)22)14-17(8-4)12-10-6-2;2*15-11-14-16-18(12-7-3-1-4-8-12)19(17-14)13-9-5-2-6-10-13/h16-17H,5-15H2,1-4H3,(H,21,22)(H,23,24);2*1-10H,(H,16,17)