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

C29H34BrNO4 — CID 23336631

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate bromide
SMILESC[N+]1(C)CCC(OC(=O)C(OCCOCc2ccccc2)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIInChI=1S/C29H34NO4.BrH/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;1H/q+1;/p-1
InChIKeyGCQJZTSKZXMCSV-UHFFFAOYSA-M
MW540.50 g/mol
LogP1.56
Rot. Bonds10

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

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate bromide (PubChem CID 23336631) has the molecular formula C29H34BrNO4 and a molecular weight of 540.50 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate bromide.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate bromide
PubChem CID23336631
Molecular FormulaC29H34BrNO4
Molecular Weight540.50 g/mol
Exact Mass539.17
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate bromide
SMILESC[N+]1(C)CCC(OC(=O)C(OCCOCc2ccccc2)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIInChI=1S/C29H34NO4.BrH/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;1H/q+1;/p-1
InChIKeyGCQJZTSKZXMCSV-UHFFFAOYSA-M
XLogP1.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 51.56
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

CID 4942
CID 4942
CID 17036
CID 17036
CID 17700
CID 17700
CID 441412
CID 441412
CID 66247
CID 66247
CID 86301316
CID 86301316
CID 28931
CID 28931
CID 71130
CID 71130
CID 9866796
CID 9866796
CID 53398649
CID 53398649
CID 66248
CID 66248
CID 26194
CID 26194

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate bromide?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate bromide (CID 23336631) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate bromide.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate bromide?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate bromide is C[N+]1(C)CCC(OC(=O)C(OCCOCc2ccccc2)(c2ccccc2)c2ccccc2)C1.[Br-].
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate bromide?
The InChIKey is GCQJZTSKZXMCSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H34NO4.BrH/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;1H/q+1;/p-1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate bromide?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate bromide has a molecular weight of 540.50 g/mol, XLogP of 1.56, 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 bromide is sourced from PubChem (CID 23336631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).