(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide

C21H26INO2 — CID 3014059

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide
SMILESC[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIInChI=1S/C21H26NO2.HI/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19-20H,13-16H2,1-2H3;1H/q+1;/p-1
InChIKeyWWJHRSCUAQPFQO-UHFFFAOYSA-M
MW451.35 g/mol
LogP0.60
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide

(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide (PubChem CID 3014059) has the molecular formula C21H26INO2 and a molecular weight of 451.35 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide
PubChem CID3014059
Molecular FormulaC21H26INO2
Molecular Weight451.35 g/mol
Exact Mass451.10
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide
SMILESC[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIInChI=1S/C21H26NO2.HI/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19-20H,13-16H2,1-2H3;1H/q+1;/p-1
InChIKeyWWJHRSCUAQPFQO-UHFFFAOYSA-M
XLogP0.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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) 2,2-diphenylacetate iodide?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide (CID 3014059) is (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide is C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-].
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide?
The InChIKey is WWJHRSCUAQPFQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26NO2.HI/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19-20H,13-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide?
(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide has a molecular weight of 451.35 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate iodide is sourced from PubChem (CID 3014059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).