(2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine

C22H27N2+ — CID 87501530

IUPAC(2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine
SMILESC(N1CC(c2ccccc2)CC[C@@H]1c1ccccc1)=[N+]1CCCC1
InChIInChI=1S/C22H27N2/c1-3-9-19(10-4-1)21-13-14-22(20-11-5-2-6-12-20)24(17-21)18-23-15-7-8-16-23/h1-6,9-12,18,21-22H,7-8,13-17H2/q+1/t21?,22-/m1/s1
InChIKeyKKAZPHDIQRKQBM-FOIFJWKZSA-N
MW319.47 g/mol
LogP4.44
Rot. Bonds3

About (2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine

(2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine (PubChem CID 87501530) has the molecular formula C22H27N2+ and a molecular weight of 319.47 g/mol. Its IUPAC name is (2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine.

Molecular Properties

Compound Name(2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine
PubChem CID87501530
Molecular FormulaC22H27N2+
Molecular Weight319.47 g/mol
Exact Mass319.22
IUPAC Name(2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine
SMILESC(N1CC(c2ccccc2)CC[C@@H]1c1ccccc1)=[N+]1CCCC1
InChIInChI=1S/C22H27N2/c1-3-9-19(10-4-1)21-13-14-22(20-11-5-2-6-12-20)24(17-21)18-23-15-7-8-16-23/h1-6,9-12,18,21-22H,7-8,13-17H2/q+1/t21?,22-/m1/s1
InChIKeyKKAZPHDIQRKQBM-FOIFJWKZSA-N
XLogP4.44
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine?
The IUPAC name of (2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine (CID 87501530) is (2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine.
What is the SMILES notation for (2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine?
The canonical SMILES for (2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine is C(N1CC(c2ccccc2)CC[C@@H]1c1ccccc1)=[N+]1CCCC1.
What is the InChIKey of (2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine?
The InChIKey is KKAZPHDIQRKQBM-FOIFJWKZSA-N. The full InChI is InChI=1S/C22H27N2/c1-3-9-19(10-4-1)21-13-14-22(20-11-5-2-6-12-20)24(17-21)18-23-15-7-8-16-23/h1-6,9-12,18,21-22H,7-8,13-17H2/q+1/t21?,22-/m1/s1.
What are the key properties of (2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine?
(2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine has a molecular weight of 319.47 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5-diphenyl-1-(pyrrolidin-1-ium-1-ylidenemethyl)piperidine is sourced from PubChem (CID 87501530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).