(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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Related Compounds

Glycopyrrolate
CID 11693
Oxybutynin Hydrochloride
CID 91505
Benactyzine
CID 9330
3-Quinuclidinyl benzilate
CID 23056
Glycopyrronium
CID 3494
Oxybutynin
CID 4634
Mepenzolate
CID 4057
Propiverine
CID 4942
Oxyphenonium Bromide
CID 5748
Clidinium Bromide
CID 19004
Trospium
CID 5284632
Oxyphenonium
CID 5749

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).