(1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide

C26H34BrNO2 — CID 24845517

IUPAC(1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide
SMILESC[N+]1(Cc2ccccc2)CCC(OC(=O)C(c2ccccc2)C2CCCCC2)C1.[Br-]
InChIInChI=1S/C26H34NO2.BrH/c1-27(19-21-11-5-2-6-12-21)18-17-24(20-27)29-26(28)25(22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-3,5-8,11-14,23-25H,4,9-10,15-20H2,1H3;1H/q+1;/p-1
InChIKeyJICIXIVHIBWVKF-UHFFFAOYSA-M
MW472.47 g/mol
LogP2.32
Rot. Bonds6

About (1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide

(1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide (PubChem CID 24845517) has the molecular formula C26H34BrNO2 and a molecular weight of 472.47 g/mol. Its IUPAC name is (1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide.

Molecular Properties

Compound Name(1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide
PubChem CID24845517
Molecular FormulaC26H34BrNO2
Molecular Weight472.47 g/mol
Exact Mass471.18
IUPAC Name(1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide
SMILESC[N+]1(Cc2ccccc2)CCC(OC(=O)C(c2ccccc2)C2CCCCC2)C1.[Br-]
InChIInChI=1S/C26H34NO2.BrH/c1-27(19-21-11-5-2-6-12-21)18-17-24(20-27)29-26(28)25(22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-3,5-8,11-14,23-25H,4,9-10,15-20H2,1H3;1H/q+1;/p-1
InChIKeyJICIXIVHIBWVKF-UHFFFAOYSA-M
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide?
The IUPAC name of (1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide (CID 24845517) is (1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide.
What is the SMILES notation for (1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide?
The canonical SMILES for (1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide is C[N+]1(Cc2ccccc2)CCC(OC(=O)C(c2ccccc2)C2CCCCC2)C1.[Br-].
What is the InChIKey of (1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide?
The InChIKey is JICIXIVHIBWVKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H34NO2.BrH/c1-27(19-21-11-5-2-6-12-21)18-17-24(20-27)29-26(28)25(22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-3,5-8,11-14,23-25H,4,9-10,15-20H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide?
(1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide has a molecular weight of 472.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate bromide is sourced from PubChem (CID 24845517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).