[(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide

C23H34INO3 — CID 24894807

IUPAC[(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide
SMILESC[N+]1(C)CC2CC[C@H]1C2OC(=O)C(O)(c1ccccc1)C1CCCCCC1.[I-]
InChIInChI=1S/C23H34NO3.HI/c1-24(2)16-17-14-15-20(24)21(17)27-22(25)23(26,19-12-8-5-9-13-19)18-10-6-3-4-7-11-18;/h5,8-9,12-13,17-18,20-21,26H,3-4,6-7,10-11,14-16H2,1-2H3;1H/q+1;/p-1/t17?,20-,21?,23?;/m0./s1
InChIKeyTUVUSCDPSCAHMI-NWDBITFSSA-M
MW499.43 g/mol
LogP0.63
Rot. Bonds4

About [(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide

[(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide (PubChem CID 24894807) has the molecular formula C23H34INO3 and a molecular weight of 499.43 g/mol. Its IUPAC name is [(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide.

Molecular Properties

Compound Name[(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide
PubChem CID24894807
Molecular FormulaC23H34INO3
Molecular Weight499.43 g/mol
Exact Mass499.16
IUPAC Name[(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide
SMILESC[N+]1(C)CC2CC[C@H]1C2OC(=O)C(O)(c1ccccc1)C1CCCCCC1.[I-]
InChIInChI=1S/C23H34NO3.HI/c1-24(2)16-17-14-15-20(24)21(17)27-22(25)23(26,19-12-8-5-9-13-19)18-10-6-3-4-7-11-18;/h5,8-9,12-13,17-18,20-21,26H,3-4,6-7,10-11,14-16H2,1-2H3;1H/q+1;/p-1/t17?,20-,21?,23?;/m0./s1
InChIKeyTUVUSCDPSCAHMI-NWDBITFSSA-M
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 50.63
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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Related Compounds

(2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
CID 69263738
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate chloride
CID 67246707
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 24811819
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
[(2R)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 53372939
(Z)-but-2-enedioic acid;(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 23726013
3-azabicyclo[3.2.1]octan-8-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11602361
[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
CID 76974252
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate benzoate
CID 23726017
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide?
The IUPAC name of [(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide (CID 24894807) is [(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide.
What is the SMILES notation for [(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide?
The canonical SMILES for [(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide is C[N+]1(C)CC2CC[C@H]1C2OC(=O)C(O)(c1ccccc1)C1CCCCCC1.[I-].
What is the InChIKey of [(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide?
The InChIKey is TUVUSCDPSCAHMI-NWDBITFSSA-M. The full InChI is InChI=1S/C23H34NO3.HI/c1-24(2)16-17-14-15-20(24)21(17)27-22(25)23(26,19-12-8-5-9-13-19)18-10-6-3-4-7-11-18;/h5,8-9,12-13,17-18,20-21,26H,3-4,6-7,10-11,14-16H2,1-2H3;1H/q+1;/p-1/t17?,20-,21?,23?;/m0./s1.
What are the key properties of [(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide?
[(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide has a molecular weight of 499.43 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dimethyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate iodide is sourced from PubChem (CID 24894807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).