hexasodium 4-[[4-(diethylamino)-6-[[4-[(E)-2-[4-[[4-(diethylamino)-6-[(2,4-disulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]-3-sulfonato-phenyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate

Systemtic Name: hexasodium 4-[[4-(diethylamino)-6-[[4-[(E)-2-[4-[[4-(diethylamino)-6-[(2,4-disulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]-3-sulfonato-phenyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate Openeye Name: hexasodium 4-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(2,4-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]-3-sulfonato-anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate CAS Name: hexasodium 4-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(2,4-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate IUPAC Name: hexasodium 4-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(2,4-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate Traditional Name: hexasodium 4-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(2,4-disulfonatoanilino)-s-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]-3-sulfonato-anilino]-s-triazin-2-yl]amino]benzene-1,3-disulfonate Formula: C40H38N12Na6O18S6 MolecularWeight: 1305.12794

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=NC(=NC(=N1)NC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CC)CC)NC6=C(C=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CCN(CC)C1=NC(=NC(=N1)NC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CC)CC)NC6=C(C=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C40H44N12O18S6.6Na/c1-5-51(6-2)39-47-35(45-37(49-39)43-29-17-15-27(71(53,54)55)21-33(29)75(65,66)67)41-25-13-11-23(31(19-25)73(59,60)61)9-10-24-12-14-26(20-32(24)74(62,63)64)42-36-46-38(50-40(48-36)52(7-3)8-4)44-30-18-16-28(72(56,57)58)22-34(30)76(68,69)70;;;;;;/h9-22H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6/b10-9+;;;;;;