(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate

C29H34NO4+ — CID 23336632

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate
SMILESC[N+]1(C)CCC(OC(=O)C(OCCOCc2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C29H34NO4/c1-30(2)19-18-27(22-30)34-28(31)29(25-14-8-4-9-15-25,26-16-10-5-11-17-26)33-21-20-32-23-24-12-6-3-7-13-24/h3-17,27H,18-23H2,1-2H3/q+1
InChIKeyFKLSAGRJONXRHU-UHFFFAOYSA-N
MW460.59 g/mol
LogP4.56
Rot. Bonds10

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate (PubChem CID 23336632) has the molecular formula C29H34NO4+ and a molecular weight of 460.59 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate
PubChem CID23336632
Molecular FormulaC29H34NO4+
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate
SMILESC[N+]1(C)CCC(OC(=O)C(OCCOCc2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C29H34NO4/c1-30(2)19-18-27(22-30)34-28(31)29(25-14-8-4-9-15-25,26-16-10-5-11-17-26)33-21-20-32-23-24-12-6-3-7-13-24/h3-17,27H,18-23H2,1-2H3/q+1
InChIKeyFKLSAGRJONXRHU-UHFFFAOYSA-N
XLogP4.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate
CID 23336653
(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 72793860
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate
CID 23336655
[(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
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate
CID 118232756
(1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 10155959
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
[1-(3-phenylmethoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 140844397
[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
CID 76974252

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate (CID 23336632) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate is C[N+]1(C)CCC(OC(=O)C(OCCOCc2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate?
The InChIKey is FKLSAGRJONXRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34NO4/c1-30(2)19-18-27(22-30)34-28(31)29(25-14-8-4-9-15-25,26-16-10-5-11-17-26)33-21-20-32-23-24-12-6-3-7-13-24/h3-17,27H,18-23H2,1-2H3/q+1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate has a molecular weight of 460.59 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate is sourced from PubChem (CID 23336632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).