51858-17-4
4,4'-BIS[3-CARBOXY-5-OXO-1-(4-SULFOPHENYL)-2-PYRAZOLIN-4-YL]PENTAMETHINE OXONOLE DIPOTASSIUM SALT
Name4,4'-BIS[3-CARBOXY-5-OXO-1-(4-SULFOPHENYL)-2-PYRAZOLIN-4-YL]PENTAMETHINE OXONOLE DIPOTASSIUM SALT
FormulaC25 H16 N4 O12 S2 . 2 K
1Identification
【Name】
4,4'-BIS[3-CARBOXY-5-OXO-1-(4-SULFOPHENYL)-2-PYRAZOLIN-4-YL]PENTAMETHINE OXONOLE DIPOTASSIUM SALT
【CAS】
【MDL】
MFCD01632689
【English Synonyms】
【Formula】
C25 H16 N4 O12 S2 . 2 K
【MolWeight】
706.745
【Inchi】
InChI=1S/C25H18N4O12S2.2K/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41;;/h1-13,30H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/b3-1+,4-2+,19-5-;;
【InChIKey】
InChIKey=JQARXPHCHCHRBV-SAJZWCDJSA-L
【SMILES】
c1cc(ccc1n2c(c(c(n2)C(=O)[O-])/C=C/C=C/C=C\3/C(=NN(C3=O)c4ccc(cc4)S(=O)(=O)O)C(=O)[O-])O)S(=O)(=O)O.[K+].[K+]
【MOL File】
4,4'-BIS[3-CARBOXY-5….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:16
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4,4'-BIS[3-CARBOXY-5-OXO-1-(4-SULFOPHENYL)-2-PYRAZOLIN-4-YL]PENTAMETHINE OXONOLE DIPOTASSIUM SALT.cml