N-[3-chloranyl-4-methyl-5-[4-nitro-2-[1-[(1-phenyl-5H-1,2,3,4-tetrazol-1-ium-5-yl)sulfanyl]ethyl]phenoxy]-2-oxidanyl-phenyl]-2-(2,4-ditert-butylphenoxy)propanamide

Systemtic Name: N-[3-chloranyl-4-methyl-5-[4-nitro-2-[1-[(1-phenyl-5H-1,2,3,4-tetrazol-1-ium-5-yl)sulfanyl]ethyl]phenoxy]-2-oxidanyl-phenyl]-2-(2,4-ditert-butylphenoxy)propanamide Openeye Name: N-[3-chloro-2-hydroxy-4-methyl-5-[4-nitro-2-[1-[(1-phenyl-5H-tetrazol-1-ium-5-yl)sulfanyl]ethyl]phenoxy]phenyl]-2-(2,4-ditert-butylphenoxy)propanamide CAS Name: N-[3-chloro-2-hydroxy-4-methyl-5-[4-nitro-2-[1-[(1-phenyl-5H-tetrazol-1-ium-5-yl)thio]ethyl]phenoxy]phenyl]-2-(2,4-ditert-butylphenoxy)propanamide IUPAC Name: N-[3-chloro-2-hydroxy-4-methyl-5-[4-nitro-2-[1-[(1-phenyl-5H-tetrazol-1-ium-5-yl)sulfanyl]ethyl]phenoxy]phenyl]-2-(2,4-ditert-butylphenoxy)propanamide Traditional Name: N-[3-chloro-2-hydroxy-4-methyl-5-[4-nitro-2-[1-[(1-phenyl-5H-tetrazol-1-ium-5-yl)thio]ethyl]phenoxy]phenyl]-2-(2,4-ditert-butylphenoxy)propionamide Formula: C39H44ClN6O6S+ MolecularWeight: 760.32126

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C(=C1Cl)O)NC(=O)C(C)OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3)[N+](=O)[O-])C(C)SC4N=NN=[N+]4C5=CC=CC=C5

Isomeric SMILES

CC1=C(C=C(C(=C1Cl)O)NC(=O)C(C)OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3)[N+](=O)[O-])C(C)SC4N=NN=[N+]4C5=CC=CC=C5

InChI

InChI=1S/C39H43ClN6O6S/c1-22-33(52-31-18-16-27(46(49)50)20-28(31)24(3)53-37-42-43-44-45(37)26-13-11-10-12-14-26)21-30(35(47)34(22)40)41-36(48)23(2)51-32-17-15-25(38(4,5)6)19-29(32)39(7,8)9/h10-21,23-24,37H,1-9H3,(H,42,44)/p+1