bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate)

C36H54N2O8 — CID 139891705

IUPACbis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate)
SMILESCC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.O=C([O-])C=Cc1ccccc1.O=C([O-])C=Cc1ccccc1
InChIInChI=1S/2C9H19NO2.2C9H8O2/c2*1-8(2)5-7(11)6-9(3,4)10(8)12;2*10-9(11)7-6-8-4-2-1-3-5-8/h2*7,11-12H,5-6H2,1-4H3;2*1-7H,(H,10,11)
InChIKeyXAXNWRPETXYMHV-UHFFFAOYSA-N
MW642.83 g/mol
LogP0.84
Rot. Bonds4

About bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate)

bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate) (PubChem CID 139891705) has the molecular formula C36H54N2O8 and a molecular weight of 642.83 g/mol. Its IUPAC name is bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate).

Molecular Properties

Compound Namebis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate)
PubChem CID139891705
Molecular FormulaC36H54N2O8
Molecular Weight642.83 g/mol
Exact Mass642.39
IUPAC Namebis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate)
SMILESCC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.O=C([O-])C=Cc1ccccc1.O=C([O-])C=Cc1ccccc1
InChIInChI=1S/2C9H19NO2.2C9H8O2/c2*1-8(2)5-7(11)6-9(3,4)10(8)12;2*10-9(11)7-6-8-4-2-1-3-5-8/h2*7,11-12H,5-6H2,1-4H3;2*1-7H,(H,10,11)
InChIKeyXAXNWRPETXYMHV-UHFFFAOYSA-N
XLogP0.84
TPSA170.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 50.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

europium(2+);bis(3-phenylprop-2-enoate)
CID 173196474
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058
sodium (Z)-3-phenylprop-2-enoate
CID 23717933
lithium 3-phenylprop-2-enoate
CID 67041801
2-hydroxypropanoate;(E)-3-phenylprop-2-enoate
CID 21183403
potassium;bis(2-benzofuran-1,3-dione);carbanide;methanolate;(E)-3-phenylprop-2-enoate;vanadium
CID 157388324
disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)
CID 174884732
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate
CID 163359031

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate)?
The IUPAC name of bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate) (CID 139891705) is bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate).
What is the SMILES notation for bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate)?
The canonical SMILES for bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate) is CC1(C)CC(O)CC(C)(C)[NH+]1O.CC1(C)CC(O)CC(C)(C)[NH+]1O.O=C([O-])C=Cc1ccccc1.O=C([O-])C=Cc1ccccc1.
What is the InChIKey of bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate)?
The InChIKey is XAXNWRPETXYMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H19NO2.2C9H8O2/c2*1-8(2)5-7(11)6-9(3,4)10(8)12;2*10-9(11)7-6-8-4-2-1-3-5-8/h2*7,11-12H,5-6H2,1-4H3;2*1-7H,(H,10,11).
What are the key properties of bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate)?
bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate) has a molecular weight of 642.83 g/mol, XLogP of 0.84, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-ol);bis(3-phenylprop-2-enoate) is sourced from PubChem (CID 139891705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).