disodium 5-azido-2-[(E,3E)-3-(5-methyl-2-oxidanylidene-cyclohexylidene)prop-1-enyl]benzenesulfonate

Systemtic Name: disodium 5-azido-2-[(E,3E)-3-(5-methyl-2-oxidanylidene-cyclohexylidene)prop-1-enyl]benzenesulfonate Openeye Name: disodium 5-azido-2-[(E,3E)-3-(5-methyl-2-oxo-cyclohexylidene)prop-1-enyl]benzenesulfonate CAS Name: disodium 5-azido-2-[(E,3E)-3-(5-methyl-2-oxocyclohexylidene)prop-1-enyl]benzenesulfonate IUPAC Name: disodium 5-azido-2-[(E,3E)-3-(5-methyl-2-oxocyclohexylidene)prop-1-enyl]benzenesulfonate Traditional Name: disodium 5-azido-2-[(E,3E)-3-(2-keto-5-methyl-cyclohexylidene)prop-1-enyl]besylate Formula: C32H32N6Na2O8S2 MolecularWeight: 738.74142

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C16H17N3O4S.2Na/c2*1-11-5-8-15(20)13(9-11)4-2-3-12-6-7-14(18-19-17)10-16(12)24(21,22)23;;/h2*2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,22,23);;/q;;2*+1/p-2/b2*3-2+,13-4+;;