8-[[4-ethyl-3-[[2-ethyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,3,5-trisulfonic acid

Systemtic Name: 8-[[4-ethyl-3-[[2-ethyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,3,5-trisulfonic acid Openeye Name: 8-[[4-ethyl-3-[[2-ethyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid CAS Name: 8-[[[4-ethyl-3-[[[2-ethyl-5-[oxo-[(4,6,8-trisulfo-1-naphthalenyl)amino]methyl]anilino]-oxomethyl]amino]phenyl]-oxomethyl]amino]naphthalene-1,3,5-trisulfonic acid IUPAC Name: 8-[[4-ethyl-3-[[2-ethyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid Traditional Name: 8-[[4-ethyl-3-[[2-ethyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid Formula: C39H34N4O21S6 MolecularWeight: 1087.09146

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)NC4=C(C=CC(=C4)C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)CC

Isomeric SMILES

CCC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)NC4=C(C=CC(=C4)C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)CC

InChI

InChI=1S/C39H34N4O21S6/c1-3-19-5-7-21(37(44)40-27-9-11-31(67(53,54)55)25-15-23(65(47,48)49)17-33(35(25)27)69(59,60)61)13-29(19)42-39(46)43-30-14-22(8-6-20(30)4-2)38(45)41-28-10-12-32(68(56,57)58)26-16-24(66(50,51)52)18-34(36(26)28)70(62,63)64/h5-18H,3-4H2,1-2H3,(H,40,44)(H,41,45)(H2,42,43,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)