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

Systemtic Name: disodium 1-azanyl-4-[[4-[[(E)-4-[[4-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfonato-anthracen-1-yl]amino]phenyl]amino]-4-oxidanylidene-but-2-enoyl]amino]phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate Openeye Name: disodium 1-amino-4-[4-[[(E)-4-[4-[(4-amino-9,10-dioxo-3-sulfonato-1-anthryl)amino]anilino]-4-oxo-but-2-enoyl]amino]anilino]-9,10-dioxo-anthracene-2-sulfonate CAS Name: disodium 1-amino-4-[4-[[(E)-4-[4-[(4-amino-9,10-dioxo-3-sulfonato-1-anthracenyl)amino]anilino]-1,4-dioxobut-2-enyl]amino]anilino]-9,10-dioxo-2-anthracenesulfonate IUPAC Name: disodium 1-amino-4-[4-[[(E)-4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonate Traditional Name: disodium 1-amino-4-[4-[[(E)-4-[4-[(4-amino-9,10-diketo-3-sulfonato-1-anthryl)amino]anilino]-4-keto-but-2-enoyl]amino]anilino]-9,10-diketo-anthracene-2-sulfonate Formula: C44H28N6Na2O12S2 MolecularWeight: 942.83566

Click to see the large picture

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=CC=C(C=C5)NC6=CC(=C(C7=C6C(=O)C8=CC=CC=C8C7=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])N.[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=CC=C(C=C5)NC6=CC(=C(C7=C6C(=O)C8=CC=CC=C8C7=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+]

InChI

InChI=1S/C44H30N6O12S2.2Na/c45-39-31(63(57,58)59)19-29(35-37(39)43(55)27-7-3-1-5-25(27)41(35)53)47-21-9-13-23(14-10-21)49-33(51)17-18-34(52)50-24-15-11-22(12-16-24)48-30-20-32(64(60,61)62)40(46)38-36(30)42(54)26-6-2-4-8-28(26)44(38)56;;/h1-20,47-48H,45-46H2,(H,49,51)(H,50,52)(H,57,58,59)(H,60,61,62);;/q;2*+1/p-2/b18-17+;;