(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide

C22H26INO2 — CID 3046718

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide
SMILESC[N+]12CCC(CC1)C(OC(=O)C(c1ccccc1)c1ccccc1)C2.[I-]
InChIInChI=1S/C22H26NO2.HI/c1-23-14-12-17(13-15-23)20(16-23)25-22(24)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20-21H,12-16H2,1H3;1H/q+1;/p-1
InChIKeyXTUKWUMTJWLTSV-UHFFFAOYSA-M
MW463.36 g/mol
LogP0.60
Rot. Bonds4

About (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide

(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide (PubChem CID 3046718) has the molecular formula C22H26INO2 and a molecular weight of 463.36 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide
PubChem CID3046718
Molecular FormulaC22H26INO2
Molecular Weight463.36 g/mol
Exact Mass463.10
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide
SMILESC[N+]12CCC(CC1)C(OC(=O)C(c1ccccc1)c1ccccc1)C2.[I-]
InChIInChI=1S/C22H26NO2.HI/c1-23-14-12-17(13-15-23)20(16-23)25-22(24)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20-21H,12-16H2,1H3;1H/q+1;/p-1
InChIKeyXTUKWUMTJWLTSV-UHFFFAOYSA-M
XLogP0.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
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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Related Compounds

3-Quinuclidinyl benzilate
CID 23056
Adiphenine
CID 2031
Clidinium Bromide
CID 19004
Clidinium
CID 2784
Piperidolate
CID 4839
Piperidolate Hydrochloride
CID 8520
Fenbutrazate
CID 20395
Azd-9164
CID 44517831
Adiphenine Hydrochloride
CID 5763
Drofenine
CID 3166
Quinuclidinyl benzilate, (-)-
CID 688566
Dioxaphetyl Butyrate
CID 48194

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide (CID 3046718) is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide.
What is the SMILES notation for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide is C[N+]12CCC(CC1)C(OC(=O)C(c1ccccc1)c1ccccc1)C2.[I-].
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide?
The InChIKey is XTUKWUMTJWLTSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26NO2.HI/c1-23-14-12-17(13-15-23)20(16-23)25-22(24)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20-21H,12-16H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide?
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide has a molecular weight of 463.36 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-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate iodide is sourced from PubChem (CID 3046718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).