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

Systemtic Name: trisodium 7-[[2-(aminocarbonylamino)-4-[(4-azanyl-6-chloranyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate Openeye Name: trisodium 7-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-ureido-phenyl]azonaphthalene-1,3,6-trisulfonate CAS Name: trisodium 7-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl]azonaphthalene-1,3,6-trisulfonate IUPAC Name: trisodium 7-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonate Traditional Name: trisodium 7-[4-[(4-amino-6-chloro-s-triazin-2-yl)amino]-2-ureido-phenyl]azonaphthalene-1,3,6-trisulfonate Formula: C20H13ClN9Na3O10S3 MolecularWeight: 739.98883

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC2=NC(=NC(=N2)N)Cl)NC(=O)N)N=NC3=C(C=C4C=C(C=C(C4=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=C(C=C1NC2=NC(=NC(=N2)N)Cl)NC(=O)N)N=NC3=C(C=C4C=C(C=C(C4=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C20H16ClN9O10S3.3Na/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37;;;/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28);;;/q;3*+1/p-3