disodium 5-azido-2-[(E)-(5-methyl-2-oxidanylidene-cyclohexylidene)methyl]benzenesulfonate

Systemtic Name: disodium 5-azido-2-[(E)-(5-methyl-2-oxidanylidene-cyclohexylidene)methyl]benzenesulfonate Openeye Name: disodium 5-azido-2-[(E)-(5-methyl-2-oxo-cyclohexylidene)methyl]benzenesulfonate CAS Name: disodium 5-azido-2-[(E)-(5-methyl-2-oxocyclohexylidene)methyl]benzenesulfonate IUPAC Name: disodium 5-azido-2-[(E)-(5-methyl-2-oxocyclohexylidene)methyl]benzenesulfonate Traditional Name: disodium 5-azido-2-[(E)-(2-keto-5-methyl-cyclohexylidene)methyl]besylate Formula: C28H28N6Na2O8S2 MolecularWeight: 686.66686

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(=O)C(=CC2=C(C=C(C=C2)N=[N+]=[N-])S(=O)(=O)[O-])C1.CC1CCC(=O)C(=CC2=C(C=C(C=C2)N=[N+]=[N-])S(=O)(=O)[O-])C1.[Na+].[Na+]

Isomeric SMILES

CC1C/C(=C\C2=C(C=C(C=C2)N=[N+]=[N-])S(=O)(=O)[O-])/C(=O)CC1.CC1C/C(=C\C2=C(C=C(C=C2)N=[N+]=[N-])S(=O)(=O)[O-])/C(=O)CC1.[Na+].[Na+]

InChI

InChI=1S/2C14H15N3O4S.2Na/c2*1-9-2-5-13(18)11(6-9)7-10-3-4-12(16-17-15)8-14(10)22(19,20)21;;/h2*3-4,7-9H,2,5-6H2,1H3,(H,19,20,21);;/q;;2*+1/p-2/b2*11-7+;;