• 
  [Synonyms]
  Tmt-NSC
  142958-33-6
  157837-77-9
  4-(3-Isothiocyanate-4-methoxyphenyl)-6,6''-bis(N,N-di-(carboxymethylaminomethyl))-2,2'-6',2''-terpyridine
  Glycine, N,N'-((4'-(3-isothiocyanato-4-methoxyphenyl)(2,2':6',2''-terpyridine)-6,6''-diyl)bis(methylene))bis(N-(carboxymethyl)-
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	686.6911 [g/mol]
  Molecular Formula	C33H30N6O9S
  XLogP	2.7
  H-Bond Donor	4
  H-Bond Acceptor	15
  Rotatable Bond Count	17
  Exact Mass	686.179497
  MonoIsotopic Mass	686.179497
  Topological Polar Surface Area	216
  Heavy Atom Count	49
  Formal Charge	0
  Complexity	1090
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	0
  Undefined Atom StereoCenter Count	0
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: 2-[[6-[6-[6-[(bis(carboxymethyl)amino)methyl]pyridin-2-yl]-4-(3-
  isothiocyanato-4-methoxyphenyl)pyridin-2-yl]pyridin-2-yl]methyl-
  (carboxymethyl)amino]acetic acid
  Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=NC(=C2)C3=NC(=CC=C3)CN(CC(=O)O)CC(=O)O)C4=NC(=CC=
  C4)CN(CC(=O)O)CC(=O)O)N=C=S
  InChI: InChI=1/C33H30N6O9S/c1-48-29-9-8-20(10-28(29)34-19-49)21-11-26(24-6-2-4-
  22(35-24)13-38(15-30(40)41)16-31(42)43)37-27(12-21)25-7-3-5-23(36-25)14-
  39(17-32(44)45)18-33(46)47/h2-12H,13-18H2,1H3,(H,40,41)(H,42,43)(H,44,
  45)(H,46,47)/f/h40,42,44,46H