4-azanylidene-1,4-bis[6-[(4-azido-2-nitro-phenyl)amino]hexanoyloxy]-1-oxidanylidene-butane-2-sulfonic acid

Systemtic Name: 4-azanylidene-1,4-bis[6-[(4-azido-2-nitro-phenyl)amino]hexanoyloxy]-1-oxidanylidene-butane-2-sulfonic acid Openeye Name: 1,4-bis[6-(4-azido-2-nitro-anilino)hexanoyloxy]-4-imino-1-oxo-butane-2-sulfonic acid CAS Name: 1,4-bis[6-(4-azido-2-nitroanilino)-1-oxohexoxy]-4-imino-1-oxo-2-butanesulfonic acid IUPAC Name: 1,4-bis[6-(4-azido-2-nitroanilino)hexanoyloxy]-4-imino-1-oxobutane-2-sulfonic acid Traditional Name: 1,4-bis[6-(4-azido-2-nitro-anilino)hexanoyloxy]-4-imino-1-keto-butane-2-sulfonic acid Formula: C28H33N11O12S MolecularWeight: 747.69312

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1N=[N+]=[N-])[N+](=O)[O-])NCCCCCC(=O)OC(=N)CC(C(=O)OC(=O)CCCCCNC2=C(C=C(C=C2)N=[N+]=[N-])[N+](=O)[O-])S(=O)(=O)O

Isomeric SMILES

C1=CC(=C(C=C1N=[N+]=[N-])[N+](=O)[O-])NCCCCCC(=O)OC(=N)CC(C(=O)OC(=O)CCCCCNC2=C(C=C(C=C2)N=[N+]=[N-])[N+](=O)[O-])S(=O)(=O)O

InChI

InChI=1S/C28H33N11O12S/c29-25(50-26(40)7-3-1-5-13-32-20-11-9-18(34-36-30)15-22(20)38(43)44)17-24(52(47,48)49)28(42)51-27(41)8-4-2-6-14-33-21-12-10-19(35-37-31)16-23(21)39(45)46/h9-12,15-16,24,29,32-33H,1-8,13-14,17H2,(H,47,48,49)