152271-02-8
1-PROPANONE, 1-(4-(2-HYDROXY-3-(PROPYLAMINO)PROPOXY)-3-(PROPOXYMETHYL) PHENYL)-, (E)-2-BUTENEDIOATE (2:1) (SALT)
Name1-PROPANONE, 1-(4-(2-HYDROXY-3-(PROPYLAMINO)PROPOXY)-3-(PROPOXYMETHYL) PHENYL)-, (E)-2-BUTENEDIOATE (2:1) (SALT)
Formula2 C19 H31 N O4 . C4 H4 O4
1Identification
【Name】
1-PROPANONE, 1-(4-(2-HYDROXY-3-(PROPYLAMINO)PROPOXY)-3-(PROPOXYMETHYL) PHENYL)-, (E)-2-BUTENEDIOATE (2:1) (SALT)
【CAS】
【MDL】
MFCD01696478
【English Synonyms】
【Formula】
2 C19 H31 N O4 . C4 H4 O4
【MolWeight】
790.985
【Inchi】
InChI=1S/2C19H31NO4.C4H4O4/c2*1-4-9-20-12-17(21)14-24-19-8-7-15(18(22)6-3)11-16(19)13-23-10-5-2;5-3(6)1-2-4(7)8/h2*7-8,11,17,20-21H,4-6,9-10,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
【InChIKey】
InChIKey=SUNPDQIUTKYQKP-WXXKFALUSA-N
【SMILES】
CCCNCC(COc1ccc(cc1COCCC)C(=O)CC)O.CCCNCC(COc1ccc(cc1COCCC)C(=O)CC)O.C(=C/C(=O)O)\C(=O)O
【MOL File】
1-PROPANONE, 1-(4-(2….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:5
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-PROPANONE, 1-(4-(2-HYDROXY-3-(PROPYLAMINO)PROPOXY)-3-(PROPOXYMETHYL) PHENYL)-, (E)-2-BUTENEDIOATE (2:1) (SALT).cml