pentasodium 7-[[2-(aminocarbonylamino)-4-[[4-[[5-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfonato-anthracen-1-yl]amino]-2-sulfonato-phenyl]amino]-6-chloranyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate

Systemtic Name: pentasodium 7-[[2-(aminocarbonylamino)-4-[[4-[[5-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfonato-anthracen-1-yl]amino]-2-sulfonato-phenyl]amino]-6-chloranyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate Openeye Name: pentasodium 7-[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfonato-1-anthryl)amino]-2-sulfonato-anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-ureido-phenyl]azonaphthalene-1,3,6-trisulfonate CAS Name: pentasodium 7-[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfonato-1-anthracenyl)amino]-2-sulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]azonaphthalene-1,3,6-trisulfonate IUPAC Name: pentasodium 7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-sulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonate Traditional Name: pentasodium 7-[4-[[4-[5-[(4-amino-9,10-diketo-3-sulfonato-1-anthryl)amino]-2-sulfonato-anilino]-6-chloro-s-triazin-2-yl]amino]-2-ureido-phenyl]azonaphthalene-1,3,6-trisulfonate Formula: C40H23ClN11Na5O18S5 MolecularWeight: 1256.40037

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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)S(=O)(=O)[O-])NC5=NC(=NC(=N5)NC6=CC(=C(C=C6)N=NC7=C(C=C8C=C(C=C(C8=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)N)Cl)S(=O)(=O)[O-])N.[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)[O-])NC5=NC(=NC(=N5)NC6=CC(=C(C=C6)N=NC7=C(C=C8C=C(C=C(C8=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)N)Cl)S(=O)(=O)[O-])N.[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C40H28ClN11O18S5.5Na/c41-37-48-39(45-18-5-7-23(24(11-18)46-38(43)55)51-52-26-14-22-16(10-30(26)74(65,66)67)9-19(71(56,57)58)13-29(22)73(62,63)64)50-40(49-37)47-25-12-17(6-8-28(25)72(59,60)61)44-27-15-31(75(68,69)70)34(42)33-32(27)35(53)20-3-1-2-4-21(20)36(33)54;;;;;/h1-15,44H,42H2,(H3,43,46,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,45,47,48,49,50);;;;;/q;5*+1/p-5