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27588-42-7 | 1-Piperazinepropanol, 4-(2-methoxy-2-phenylethyl)-α-(3,4,5-trimethoxyphenyl)-, hydrochloride (1:2)
CAS No: 27588-42-7 Catalog No: AG002U5M MDL No:
Product Description
Catalog Number:
AG002U5M
Chemical Name:
1-Piperazinepropanol, 4-(2-methoxy-2-phenylethyl)-α-(3,4,5-trimethoxyphenyl)-, hydrochloride (1:2)
CAS Number:
27588-42-7
Molecular Formula:
C25H38Cl2N2O5
Molecular Weight:
517.4856
IUPAC Name:
3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-ol;dihydrochloride
InChI:
InChI=1S/C25H36N2O5.2ClH/c1-29-22-16-20(17-23(30-2)25(22)32-4)21(28)10-11-26-12-14-27(15-13-26)18-24(31-3)19-8-6-5-7-9-19;;/h5-9,16-17,21,24,28H,10-15,18H2,1-4H3;2*1H
InChI Key:
BLLUKOAKBNKNSX-UHFFFAOYSA-N
SMILES:
COC(c1ccccc1)CN1CCN(CC1)CCC(c1cc(OC)c(c(c1)OC)OC)O.Cl.Cl
Properties
Complexity:
497
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
516.216g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
517.488g/mol
Monoisotopic Mass:
516.216g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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