4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate

C24H31NO5 — CID 44656486

IUPAC4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate
SMILESCCCCC1(O)CC(c2ccccc2)[NH2+]C(c2ccccc2)C1C.O=C([O-])C(=O)O
InChIInChI=1S/C22H29NO.C2H2O4/c1-3-4-15-22(24)16-20(18-11-7-5-8-12-18)23-21(17(22)2)19-13-9-6-10-14-19;3-1(4)2(5)6/h5-14,17,20-21,23-24H,3-4,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHJKFHSXKRIQIGD-UHFFFAOYSA-N
MW413.51 g/mol
LogP1.81
Rot. Bonds5

About 4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate

4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate (PubChem CID 44656486) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate
PubChem CID44656486
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate
SMILESCCCCC1(O)CC(c2ccccc2)[NH2+]C(c2ccccc2)C1C.O=C([O-])C(=O)O
InChIInChI=1S/C22H29NO.C2H2O4/c1-3-4-15-22(24)16-20(18-11-7-5-8-12-18)23-21(17(22)2)19-13-9-6-10-14-19;3-1(4)2(5)6/h5-14,17,20-21,23-24H,3-4,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHJKFHSXKRIQIGD-UHFFFAOYSA-N
XLogP1.81
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate?
The IUPAC name of 4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate (CID 44656486) is 4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate?
The canonical SMILES for 4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate is CCCCC1(O)CC(c2ccccc2)[NH2+]C(c2ccccc2)C1C.O=C([O-])C(=O)O.
What is the InChIKey of 4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate?
The InChIKey is HJKFHSXKRIQIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO.C2H2O4/c1-3-4-15-22(24)16-20(18-11-7-5-8-12-18)23-21(17(22)2)19-13-9-6-10-14-19;3-1(4)2(5)6/h5-14,17,20-21,23-24H,3-4,15-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate?
4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate has a molecular weight of 413.51 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44656486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).