(1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide

C21H26BrNO3 — CID 6461

IUPAC(1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
SMILESC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIInChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1
InChIKeyJRRNZNSGDSFFIR-UHFFFAOYSA-M
MW420.35 g/mol
LogP-0.29
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide

(1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 6461) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
PubChem CID6461
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name(1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
SMILESC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIInChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1
InChIKeyJRRNZNSGDSFFIR-UHFFFAOYSA-M
XLogP-0.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide (CID 6461) is (1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide is C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-].
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
The InChIKey is JRRNZNSGDSFFIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
(1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 420.35 g/mol, XLogP of -0.29, 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-3-yl) 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 6461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).