1041634-52-9
{4-carboxymethyl-7-[2-(carboxymethyl-amino)-3-(4-isothiocyanato-phenyl)-propyl]-[1,4,7]-triazonan-1-yl}-acetic acid
Name{4-carboxymethyl-7-[2-(carboxymethyl-amino)-3-(4-isothiocyanato-phenyl)-propyl]-[1,4,7]-triazonan-1-yl}-acetic acid
1Identification
【Name】
{4-carboxymethyl-7-[2-(carboxymethyl-amino)-3-(4-isothiocyanato-phenyl)-propyl]-[1,4,7]-triazonan-1-yl}-acetic acid
【CAS】
【MDL】
【English Synonyms】
【Formula】
C22H31N5O6S
【MolWeight】
493.576
【Inchi】
InChI=1S/C22H31N5O6S/c28-20(29)12-23-19(11-17-1-3-18(4-2-17)24-16-34)13-25-5-7-26(14-21(30)31)9-10-27(8-6-25)15-22(32)33/h1-4,19,23H,5-15H2,(H,28,29)(H,30,31)(H,32,33)
【InChIKey】
InChIKey=PFOSJSFOGUXZAJ-UHFFFAOYSA-N
【SMILES】
C(=O)(O)CN1CCN(CCN(CC1)CC(CC1=CC=C(C=C1)N=C=S)NCC(=O)O)CC(=O)O
【MOL File】
{4-carboxymethyl-7-[….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:0
XLogP3:0.0
Bulk/Fine:
3Material Safety Data Sheet(MSDS)
4CML File
{4-carboxymethyl-7-[2-(carboxymethyl-amino)-3-(4-isothiocyanato-phenyl)-propyl]-[1,4,7]-triazonan-1-yl}-acetic acid.cml