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P-MPPF dihydrochloride

CAT: 0127-BUP01002-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01002-01Size:1 mg
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CAS Number
223699-41-0
Purity
=98%
Smiles
O=C(N(CCN1CCN(CC1)C2=C(OC)C=CC=C2)C3=NC=CC=C3)C4=CC=C(C=C4)F.Cl.Cl

Chemical Information

p-MPPF dihydrochloride
CAS Number223699-41-0
PubChem CID11957633
IUPAC Name4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride
Molecular FormulaC25H29Cl2FN4O2
Molecular Weight507.4
Topological Polar Surface Area48.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity578
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4=CC=C(C=C4)F.Cl.Cl
InChI
InChI=1S/C25H27FN4O2.2ClH/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20;;/h2-13H,14-19H2,1H3;2*1H
InChIKey
TZOICBMBENXHNK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of p-MPPF dihydrochloride
CAS: 223699-41-0
CID: 11957633
Formula: C25H29Cl2FN4O2
MW: 507.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass506.1651597
Monoisotopic Mass506.1651597
Topological Polar Surface Area48.9 Ų
Heavy Atom Count34
Formal Charge0
Complexity578
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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