97734-34-4
5-(4-((E)-[4-(ACETYLAMINO)PHENYL]DIAZENYL)-3-HEPTADECYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-PHENOXYBENZENESULFONIC ACID
Name5-(4-((E)-[4-(ACETYLAMINO)PHENYL]DIAZENYL)-3-HEPTADECYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-PHENOXYBENZENESULFONIC ACID
1Identification
【Name】
5-(4-((E)-[4-(ACETYLAMINO)PHENYL]DIAZENYL)-3-HEPTADECYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-PHENOXYBENZENESULFONIC ACID
【CAS】
【MDL】
MFCD02602386
【English Synonyms】
【Formula】
C40 H53 N5 O6 S
【MolWeight】
731.954
【Inchi】
InChI=1S/C40H53N5O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-36-39(43-42-33-26-24-32(25-27-33)41-31(2)46)40(47)45(44-36)34-28-29-37(38(30-34)52(48,49)50)51-35-21-18-17-19-22-35/h17-19,21-22,24-30,39H,3-16,20,23H2,1-2H3,(H,41,46)(H,48,49,50)/b43-42+
【InChIKey】
InChIKey=LLOCQSSHYTUGSW-HBSCQBRPSA-N
【SMILES】
CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1/N=N/c2ccc(cc2)NC(=O)C)c3ccc(c(c3)S(=O)(=O)O)Oc4ccccc4
【MOL File】
5-(4-((E)-[4-(ACETYL….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:11
XLogP3:9.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5-(4-((E)-[4-(ACETYLAMINO)PHENYL]DIAZENYL)-3-HEPTADECYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-PHENOXYBENZENESULFONIC ACID.cml