tetrasodium 7-[[2-(aminocarbonylamino)-4-[[4-chloranyl-6-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate

Systemtic Name: tetrasodium 7-[[2-(aminocarbonylamino)-4-[[4-chloranyl-6-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate Openeye Name: tetrasodium 7-[4-[[4-chloro-6-[3-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-ureido-phenyl]azonaphthalene-1,3,6-trisulfonate CAS Name: tetrasodium 7-[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]azonaphthalene-1,3,6-trisulfonate IUPAC Name: tetrasodium 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate Traditional Name: tetrasodium 7-[4-[[4-chloro-6-[3-(2-sulfatoethylsulfonyl)anilino]-s-triazin-2-yl]amino]-2-ureido-phenyl]azonaphthalene-1,3,6-trisulfonate Formula: C28H20ClN9Na4O16S5 MolecularWeight: 1026.24618

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)[O-])NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)N=NC4=C(C=C5C=C(C=C(C5=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)N)Cl.[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)[O-])NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)N=NC4=C(C=C5C=C(C=C(C5=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)N)Cl.[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C28H24ClN9O16S5.4Na/c29-25-34-27(31-15-2-1-3-17(10-15)55(40,41)7-6-54-59(51,52)53)36-28(35-25)32-16-4-5-20(21(11-16)33-26(30)39)37-38-22-13-19-14(9-24(22)58(48,49)50)8-18(56(42,43)44)12-23(19)57(45,46)47;;;;/h1-5,8-13H,6-7H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36);;;;/q;4*+1/p-4