CTK4H8336

tetrasodium;5-[[4-[2-cyanoethyl(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[2-cyanoethyl(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

Also Known As: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[(2-cyanoethyl)(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, tetrasodium salt|TETRASODIUM 4,4'-BIS[[4-[(2-CYANOETHYL)(2-HYDROXYETHYL)AMINO]-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE|Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[(2-cyanoethyl)(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, sodium salt (1:4)|Tetrasodium 2,2'-(ethene-1,2-diyl)bis[5-({4-[(2-cyanoethyl)(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl}amino)benzene-1-sulfonate]

Molecular Formula	C42H38N14Na4O14S4
Molecular Weight	1182.1166 g/mol
LogP	-9.74144
Topological Polar Surface Area	482.0 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	28
Rotatable Bonds	20
Exact Mass	1182.1166
Monoisotopic Mass	1182.1166
Heavy Atoms	78
Complexity	2160.0

Chemical Identifiers

CAS Number	37515-76-7
SMILES	C1=CC(=CC=C1NC2=NC(=NC(=N2)N(CCC#N)CCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)[O-])N(CCC#N)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey	HAMURXQOURMAQS-UHFFFAOYSA-J