4-[1-[(2S,3R)-1-[4-[4-[4-[(2S)-2-[4-[3-[[azaniumyl(azanyl)methylidene]amino]propyl]-1,2,3-triazol-1-yl]propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-1,2,3-triazol-4-yl]butylazanium chloride

Systemtic Name: 4-[1-[(2S,3R)-1-[4-[4-[4-[(2S)-2-[4-[3-[[azaniumyl(azanyl)methylidene]amino]propyl]-1,2,3-triazol-1-yl]propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-1,2,3-triazol-4-yl]butylazanium chloride Openeye Name: 4-[1-[(1S,2R)-1-[4-[4-[4-[(2S)-2-[4-[3-[[amino(azaniumyl)methylene]amino]propyl]triazol-1-yl]propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-2-hydroxy-propyl]triazol-4-yl]butylammonium chloride CAS Name: [amino-[3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-ammoniobutyl)-1-triazolyl]-3-hydroxy-1-oxobutyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-1-oxopropan-2-yl]-4-triazolyl]propylimino]methyl]ammonium chloride IUPAC Name: 4-[1-[(2S,3R)-1-[4-[4-[4-[(2S)-2-[4-[3-[[amino(azaniumyl)methylidene]amino]propyl]triazol-1-yl]propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]triazol-4-yl]butylazanium chloride Traditional Name: 4-[1-[(1S,2R)-1-[4-[4-[4-[(2S)-2-[4-[3-[[amino(ammonio)methylene]amino]propyl]triazol-1-yl]propanoyl]piperazino]-6-[2-[2-(2-propargyloxyethoxy)ethoxy]ethylamino]-s-triazin-2-yl]piperazine-1-carbonyl]-2-hydroxy-propyl]triazol-4-yl]butylammonium chloride Formula: C39H66ClN18O6+ MolecularWeight: 918.51134

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N1CCN(CC1)C2=NC(=NC(=N2)N3CCN(CC3)C(=O)C(C)N4C=C(N=N4)CCCN=C([NH3+])N)NCCOCCOCCOCC#C)N5C=C(N=N5)CCCC[NH3+])O.[Cl-]

Isomeric SMILES

C[C@H]([C@@H](C(=O)N1CCN(CC1)C2=NC(=NC(=N2)N3CCN(CC3)C(=O)[C@H](C)N4C=C(N=N4)CCCN=C([NH3+])N)NCCOCCOCCOCC#C)N5C=C(N=N5)CCCC[NH3+])O.[Cl-]

InChI

InChI=1S/C39H64N18O6.ClH/c1-4-21-61-23-25-63-26-24-62-22-12-44-37-45-38(54-17-13-52(14-18-54)34(59)29(2)56-27-32(48-50-56)9-7-11-43-36(41)42)47-39(46-37)55-19-15-53(16-20-55)35(60)33(30(3)58)57-28-31(49-51-57)8-5-6-10-40;/h1,27-30,33,58H,5-26,40H2,2-3H3,(H4,41,42,43)(H,44,45,46,47);1H/p+1/t29-,30+,33-;/m0./s1