53499-65-3
N(1)-THEOPHYLLINYLETHYL-N(4)-(2-HYDROXYETHYL)PIPERAZINE DIHYDROBROMIDE
NameN(1)-THEOPHYLLINYLETHYL-N(4)-(2-HYDROXYETHYL)PIPERAZINE DIHYDROBROMIDE
FormulaC15 H24 N6 O3 . 2 Br H
1Identification
【Name】
N(1)-THEOPHYLLINYLETHYL-N(4)-(2-HYDROXYETHYL)PIPERAZINE DIHYDROBROMIDE
【CAS】
【MDL】
MFCD01749340
【English Synonyms】
【Formula】
C15 H24 N6 O3 . 2 Br H
【MolWeight】
498.217
【Inchi】
InChI=1S/C15H24N6O3.2BrH/c1-17-13-12(14(23)18(2)15(17)24)21(11-16-13)8-7-19-3-5-20(6-4-19)9-10-22;;/h11,22H,3-10H2,1-2H3;2*1H
【InChIKey】
InChIKey=VEUDWKJPUNUZKN-UHFFFAOYSA-N
【SMILES】
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCN3CCN(CC3)CCO.Br.Br
【MOL File】
N(1)-THEOPHYLLINYLET….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:9
XLogP3:-1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
N(1)-THEOPHYLLINYLETHYL-N(4)-(2-HYDROXYETHYL)PIPERAZINE DIHYDROBROMIDE.cml