129658-31-7
BENZENEETHANAMINE, 2,5-DIMETHOXY-4-(HEPTYLTHIO)-N-METHYL-, (Z)-2-BUTEN EDIOATE (1:1)
NameBENZENEETHANAMINE, 2,5-DIMETHOXY-4-(HEPTYLTHIO)-N-METHYL-, (Z)-2-BUTEN EDIOATE (1:1)
FormulaC18 H31 N O2 S . C4 H4 O4
1Identification
【Name】
BENZENEETHANAMINE, 2,5-DIMETHOXY-4-(HEPTYLTHIO)-N-METHYL-, (Z)-2-BUTEN EDIOATE (1:1)
【CAS】
【MDL】
MFCD01657099
【English Synonyms】
【Formula】
C18 H31 N O2 S . C4 H4 O4
【MolWeight】
441.586
【Inchi】
InChI=1S/C18H31NO2S.C4H4O4/c1-5-6-7-8-9-12-22-18-14-16(20-3)15(10-11-19-2)13-17(18)21-4;5-3(6)1-2-4(7)8/h13-14,19H,5-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
【InChIKey】
InChIKey=IGGYDCCELBGULX-BTJKTKAUSA-N
【SMILES】
CCCCCCCSc1cc(c(cc1OC)CCNC)OC.C(=C\C(=O)O)\C(=O)O
【MOL File】
BENZENEETHANAMINE, 2….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:3
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
BENZENEETHANAMINE, 2,5-DIMETHOXY-4-(HEPTYLTHIO)-N-METHYL-, (Z)-2-BUTEN EDIOATE (1:1).cml