[bis(azanyl)methylideneamino]-[3-[3-ethoxy-3-oxidanylidene-1-[2-(2,4,6-trimethylphenyl)ethanoylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonyl-azanium

Systemtic Name: [bis(azanyl)methylideneamino]-[3-[3-ethoxy-3-oxidanylidene-1-[2-(2,4,6-trimethylphenyl)ethanoylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonyl-azanium Openeye Name: tert-butoxycarbonyl-(3-tert-butoxycarbonylphenyl)sulfonyl-[3-[3-ethoxy-3-oxo-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]propyl]phenyl]-guanidino-ammonium CAS Name: (diaminomethylideneamino)-[3-[3-ethoxy-3-oxo-1-[[1-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy-oxomethyl]-[3-[(2-methylpropan-2-yl)oxy-oxomethyl]phenyl]sulfonylammonium IUPAC Name: (diaminomethylideneamino)-[3-[3-ethoxy-3-oxo-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]propyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylazanium Traditional Name: tert-butoxycarbonyl-(3-tert-butoxycarbonylphenyl)sulfonyl-[3-[3-ethoxy-3-keto-1-[(2-mesitylacetyl)amino]propyl]phenyl]-guanidino-ammonium Formula: C39H52N5O9S+ MolecularWeight: 766.92328

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C1=CC(=CC=C1)[N+](C(=O)OC(C)(C)C)(N=C(N)N)S(=O)(=O)C2=CC=CC(=C2)C(=O)OC(C)(C)C)NC(=O)CC3=C(C=C(C=C3C)C)C

Isomeric SMILES

CCOC(=O)CC(C1=CC(=CC=C1)[N+](C(=O)OC(C)(C)C)(N=C(N)N)S(=O)(=O)C2=CC=CC(=C2)C(=O)OC(C)(C)C)NC(=O)CC3=C(C=C(C=C3C)C)C

InChI

InChI=1S/C39H51N5O9S/c1-11-51-34(46)23-32(42-33(45)22-31-25(3)18-24(2)19-26(31)4)27-14-12-16-29(20-27)44(43-36(40)41,37(48)53-39(8,9)10)54(49,50)30-17-13-15-28(21-30)35(47)52-38(5,6)7/h12-21,32H,11,22-23H2,1-10H3,(H4-,40,41,42,43,45)/p+1