hexasodium (3E)-5-[[4-[2-[[5-cyano-2,6-bis(2-sulfonatoethylamino)pyrimidin-4-yl]amino]propylamino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-4-oxidanylidene-3-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonate

Systemtic Name: hexasodium (3E)-5-[[4-[2-[[5-cyano-2,6-bis(2-sulfonatoethylamino)pyrimidin-4-yl]amino]propylamino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-4-oxidanylidene-3-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonate Openeye Name: hexasodium (3E)-5-[[4-[2-[[5-cyano-2,6-bis(2-sulfonatoethylamino)pyrimidin-4-yl]amino]propylamino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonato-2-naphthyl)hydrazono]naphthalene-2,7-disulfonate CAS Name: hexasodium (3E)-5-[[4-[2-[[5-cyano-2,6-bis(2-sulfonatoethylamino)-4-pyrimidinyl]amino]propylamino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonato-2-naphthalenyl)hydrazinylidene]naphthalene-2,7-disulfonate IUPAC Name: hexasodium (3E)-5-[[4-[2-[[5-cyano-2,6-bis(2-sulfonatoethylamino)pyrimidin-4-yl]amino]propylamino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonate Traditional Name: hexasodium (3E)-5-[[4-[2-[[5-cyano-2,6-bis(2-sulfonatoethylamino)pyrimidin-4-yl]amino]propylamino]-6-(2-sulfonatoethylamino)-s-triazin-2-yl]amino]-4-keto-3-[(1-sulfonato-2-naphthyl)hydrazono]naphthalene-2,7-disulfonate Formula: C37H34N14Na6O19S6 MolecularWeight: 1309.07688

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Descriptors Computed from Structure

Canonical SMILES:

CC(CNC1=NC(=NC(=N1)NCCS(=O)(=O)[O-])NC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(C(=NNC4=C(C5=CC=CC=C5C=C4)S(=O)(=O)[O-])C3=O)S(=O)(=O)[O-])NC6=NC(=NC(=C6C#N)NCCS(=O)(=O)[O-])NCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CC(CNC1=NC(=NC(=N1)NCCS(=O)(=O)[O-])NC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(/C(=N/NC4=C(C5=CC=CC=C5C=C4)S(=O)(=O)[O-])/C3=O)S(=O)(=O)[O-])NC6=NC(=NC(=C6C#N)NCCS(=O)(=O)[O-])NCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C37H40N14O19S6.6Na/c1-19(43-33-24(17-38)32(39-8-11-71(53,54)55)45-34(46-33)40-9-12-72(56,57)58)18-42-36-47-35(41-10-13-73(59,60)61)48-37(49-36)44-26-16-22(74(62,63)64)14-21-15-27(75(65,66)67)29(30(52)28(21)26)51-50-25-7-6-20-4-2-3-5-23(20)31(25)76(68,69)70;;;;;;/h2-7,14-16,19,50H,8-13,18H2,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H3,39,40,43,45,46)(H3,41,42,44,47,48,49);;;;;;/q;6*+1/p-6/b51-29-;;;;;;