tetrasodium 1-azanyl-4-[[4-[[(E)-4-[[4-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfonato-anthracen-1-yl]amino]-2-sulfonato-phenyl]amino]-4-oxidanylidene-but-2-enoyl]amino]-3-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate

Systemtic Name: tetrasodium 1-azanyl-4-[[4-[[(E)-4-[[4-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfonato-anthracen-1-yl]amino]-2-sulfonato-phenyl]amino]-4-oxidanylidene-but-2-enoyl]amino]-3-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate Openeye Name: tetrasodium 1-amino-4-[4-[[(E)-4-[4-[(4-amino-9,10-dioxo-3-sulfonato-1-anthryl)amino]-2-sulfonato-anilino]-4-oxo-but-2-enoyl]amino]-3-sulfonato-anilino]-9,10-dioxo-anthracene-2-sulfonate CAS Name: tetrasodium 1-amino-4-[4-[[(E)-4-[4-[(4-amino-9,10-dioxo-3-sulfonato-1-anthracenyl)amino]-2-sulfonatoanilino]-1,4-dioxobut-2-enyl]amino]-3-sulfonatoanilino]-9,10-dioxo-2-anthracenesulfonate IUPAC Name: tetrasodium 1-amino-4-[4-[[(E)-4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-sulfonatoanilino]-4-oxobut-2-enoyl]amino]-3-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate Traditional Name: tetrasodium 1-amino-4-[4-[[(E)-4-[4-[(4-amino-9,10-diketo-3-sulfonato-1-anthryl)amino]-2-sulfonato-anilino]-4-keto-but-2-enoyl]amino]-3-sulfonato-anilino]-9,10-diketo-anthracene-2-sulfonate Formula: C44H26N6Na4O18S4 MolecularWeight: 1146.92572

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC(=O)C=CC(=O)NC5=C(C=C(C=C5)NC6=CC(=C(C7=C6C(=O)C8=CC=CC=C8C7=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC(=O)/C=C/C(=O)NC5=C(C=C(C=C5)NC6=CC(=C(C7=C6C(=O)C8=CC=CC=C8C7=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C44H30N6O18S4.4Na/c45-39-31(71(63,64)65)17-27(35-37(39)43(55)23-7-3-1-5-21(23)41(35)53)47-19-9-11-25(29(15-19)69(57,58)59)49-33(51)13-14-34(52)50-26-12-10-20(16-30(26)70(60,61)62)48-28-18-32(72(66,67)68)40(46)38-36(28)42(54)22-6-2-4-8-24(22)44(38)56;;;;/h1-18,47-48H,45-46H2,(H,49,51)(H,50,52)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b14-13+;;;;