(2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine

C33H33N2+ — CID 87496129

IUPAC(2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine
SMILESC(N1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1)=[N+]1C(c2ccccc2)CCC1c1ccccc1
InChIInChI=1S/C33H33N2/c1-5-13-26(14-6-1)30-21-22-31(27-15-7-2-8-16-27)34(30)25-35-32(28-17-9-3-10-18-28)23-24-33(35)29-19-11-4-12-20-29/h1-20,25,30-33H,21-24H2/q+1/t30-,31-,32?,33?/m1/s1
InChIKeyRKWMIVFPGFFTSZ-AOQDKHGRSA-N
MW457.64 g/mol
LogP7.88
Rot. Bonds5

About (2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine

(2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine (PubChem CID 87496129) has the molecular formula C33H33N2+ and a molecular weight of 457.64 g/mol. Its IUPAC name is (2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine.

Molecular Properties

Compound Name(2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine
PubChem CID87496129
Molecular FormulaC33H33N2+
Molecular Weight457.64 g/mol
Exact Mass457.26
IUPAC Name(2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine
SMILESC(N1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1)=[N+]1C(c2ccccc2)CCC1c1ccccc1
InChIInChI=1S/C33H33N2/c1-5-13-26(14-6-1)30-21-22-31(27-15-7-2-8-16-27)34(30)25-35-32(28-17-9-3-10-18-28)23-24-33(35)29-19-11-4-12-20-29/h1-20,25,30-33H,21-24H2/q+1/t30-,31-,32?,33?/m1/s1
InChIKeyRKWMIVFPGFFTSZ-AOQDKHGRSA-N
XLogP7.88
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 57.88
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,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine?
The IUPAC name of (2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine (CID 87496129) is (2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine.
What is the SMILES notation for (2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine?
The canonical SMILES for (2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine is C(N1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1)=[N+]1C(c2ccccc2)CCC1c1ccccc1.
What is the InChIKey of (2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine?
The InChIKey is RKWMIVFPGFFTSZ-AOQDKHGRSA-N. The full InChI is InChI=1S/C33H33N2/c1-5-13-26(14-6-1)30-21-22-31(27-15-7-2-8-16-27)34(30)25-35-32(28-17-9-3-10-18-28)23-24-33(35)29-19-11-4-12-20-29/h1-20,25,30-33H,21-24H2/q+1/t30-,31-,32?,33?/m1/s1.
What are the key properties of (2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine?
(2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine has a molecular weight of 457.64 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-[(2,5-diphenylpyrrolidin-1-ium-1-ylidene)methyl]-2,5-diphenylpyrrolidine is sourced from PubChem (CID 87496129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).