(1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide

C21H32INO3 — CID 11798680

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide
SMILESC[N+]1(C)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCCC2)CC1.[I-]
InChIInChI=1S/C21H32NO3.HI/c1-22(2)15-13-19(14-16-22)25-20(23)21(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3,5-6,9-10,18-19,24H,4,7-8,11-16H2,1-2H3;1H/q+1;/p-1/t21-;/m0./s1
InChIKeyLVBIAEARUYKZRD-BOXHHOBZSA-M
MW473.40 g/mol
LogP0.24
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide

(1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide (PubChem CID 11798680) has the molecular formula C21H32INO3 and a molecular weight of 473.40 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide
PubChem CID11798680
Molecular FormulaC21H32INO3
Molecular Weight473.40 g/mol
Exact Mass473.14
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide
SMILESC[N+]1(C)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCCC2)CC1.[I-]
InChIInChI=1S/C21H32NO3.HI/c1-22(2)15-13-19(14-16-22)25-20(23)21(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3,5-6,9-10,18-19,24H,4,7-8,11-16H2,1-2H3;1H/q+1;/p-1/t21-;/m0./s1
InChIKeyLVBIAEARUYKZRD-BOXHHOBZSA-M
XLogP0.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide (CID 11798680) is (1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide is C[N+]1(C)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCCC2)CC1.[I-].
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide?
The InChIKey is LVBIAEARUYKZRD-BOXHHOBZSA-M. The full InChI is InChI=1S/C21H32NO3.HI/c1-22(2)15-13-19(14-16-22)25-20(23)21(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3,5-6,9-10,18-19,24H,4,7-8,11-16H2,1-2H3;1H/q+1;/p-1/t21-;/m0./s1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide?
(1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide has a molecular weight of 473.40 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate iodide is sourced from PubChem (CID 11798680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).