dicalcium 5-[[4-(2-hydroxyethylamino)-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]benzenesulfonate

Systemtic Name: dicalcium 5-[[4-(2-hydroxyethylamino)-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]benzenesulfonate Openeye Name: dicalcium 5-[[4-(2-hydroxyethylamino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]benzenesulfonate CAS Name: dicalcium 5-[[4-(2-hydroxyethylamino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate IUPAC Name: dicalcium 5-[[4-(2-hydroxyethylamino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate Traditional Name: dicalcium 5-[[4-(2-hydroxyethylamino)-6-(3-sulfonatoanilino)-s-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(3-sulfonatoanilino)-s-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]besylate Formula: C36H32Ca2N12O14S4 MolecularWeight: 1065.12728

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)[O-])NC2=NC(=NC(=N2)NCCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)[O-])NCCO)S(=O)(=O)[O-])S(=O)(=O)[O-].[Ca+2].[Ca+2]

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)[O-])NC2=NC(=NC(=N2)NCCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)[O-])NCCO)S(=O)(=O)[O-])S(=O)(=O)[O-].[Ca+2].[Ca+2]

InChI

InChI=1S/C36H36N12O14S4.2Ca/c49-15-13-37-31-43-33(39-23-3-1-5-27(17-23)63(51,52)53)47-35(45-31)41-25-11-9-21(29(19-25)65(57,58)59)7-8-22-10-12-26(20-30(22)66(60,61)62)42-36-46-32(38-14-16-50)44-34(48-36)40-24-4-2-6-28(18-24)64(54,55)56;;/h1-12,17-20,49-50H,13-16H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;/q;2*+2/p-4/b8-7+;;