3420-59-5 Purity
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Specification
The molecular formula is C34H28N10Na2O8S2.
The molecular weight is 814.8 g/mol.
The IUPAC name is disodium;5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
The InChI is InChI=1S/C34H30N10O8S2.2Na/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;/q;2*+1/p-2/b14-13+;;.
The Canonical SMILES is COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)OC)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=CC=CC=C6.[Na+].[Na+].
The CAS number is 3426-43-5.
The hydrogen bond donor count is 4.
The hydrogen bond acceptor count is 18.
It has 12 rotatable bonds.
The complexity is 1280.
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