sodium (Z)-[2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methyl-cyclohexyl)oxycarbonyl-6-isocyano-pyrrolo[1,2-b][1,2,4]triazol-5-ylidene]methanolate

Systemtic Name: sodium (Z)-[2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methyl-cyclohexyl)oxycarbonyl-6-isocyano-pyrrolo[1,2-b][1,2,4]triazol-5-ylidene]methanolate Openeye Name: sodium (Z)-[2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methyl-cyclohexoxy)carbonyl-6-isocyano-pyrrolo[1,2-b][1,2,4]triazol-5-ylidene]methanolate CAS Name: sodium (Z)-[2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)oxy-oxomethyl]-6-isocyano-5-pyrrolo[1,2-b][1,2,4]triazolylidene]methanolate IUPAC Name: sodium (Z)-[2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyanopyrrolo[1,2-b][1,2,4]triazol-5-ylidene]methanolate Traditional Name: sodium (Z)-[2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methyl-cyclohexoxy)carbonyl-6-isocyano-pyrrolo[1,2-b][1,2,4]triazol-5-ylidene]methanolate Formula: C33H43N4NaO3 MolecularWeight: 566.70929

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(C(C1)C(C)(C)C)OC(=O)C2=C(C(=C[O-])N3C2=NC(=N3)C4=CC=C(C=C4)C(C)(C)C)[N+]#[C-])C(C)(C)C.[Na+]

Isomeric SMILES

CC1CC(C(C(C1)C(C)(C)C)OC(=O)C2=C(/C(=C/[O-])/N3C2=NC(=N3)C4=CC=C(C=C4)C(C)(C)C)[N+]#[C-])C(C)(C)C.[Na+]

InChI

InChI=1S/C33H44N4O3.Na/c1-19-16-22(32(5,6)7)27(23(17-19)33(8,9)10)40-30(39)25-26(34-11)24(18-38)37-29(25)35-28(36-37)20-12-14-21(15-13-20)31(2,3)4;/h12-15,18-19,22-23,27,38H,16-17H2,1-10H3;/q;+1/p-1/b24-18-;