4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride

C20H24ClNO — CID 13772

IUPAC4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride
SMILESO=C(CC(c1ccccc1)c1ccccc1)C[NH+]1CCCC1.[Cl-]
InChIInChI=1S/C20H23NO.ClH/c22-19(16-21-13-7-8-14-21)15-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18;/h1-6,9-12,20H,7-8,13-16H2;1H
InChIKeyHLRRMTLQXSOLKO-UHFFFAOYSA-N
MW329.87 g/mol
LogP-0.54
Rot. Bonds6

About 4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride

4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride (PubChem CID 13772) has the molecular formula C20H24ClNO and a molecular weight of 329.87 g/mol. Its IUPAC name is 4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride.

Molecular Properties

Compound Name4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride
PubChem CID13772
Molecular FormulaC20H24ClNO
Molecular Weight329.87 g/mol
Exact Mass329.15
IUPAC Name4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride
SMILESO=C(CC(c1ccccc1)c1ccccc1)C[NH+]1CCCC1.[Cl-]
InChIInChI=1S/C20H23NO.ClH/c22-19(16-21-13-7-8-14-21)15-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18;/h1-6,9-12,20H,7-8,13-16H2;1H
InChIKeyHLRRMTLQXSOLKO-UHFFFAOYSA-N
XLogP-0.54
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride?
The IUPAC name of 4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride (CID 13772) is 4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride.
What is the SMILES notation for 4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride?
The canonical SMILES for 4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride is O=C(CC(c1ccccc1)c1ccccc1)C[NH+]1CCCC1.[Cl-].
What is the InChIKey of 4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride?
The InChIKey is HLRRMTLQXSOLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO.ClH/c22-19(16-21-13-7-8-14-21)15-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18;/h1-6,9-12,20H,7-8,13-16H2;1H.
What are the key properties of 4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride?
4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride has a molecular weight of 329.87 g/mol, XLogP of -0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one chloride is sourced from PubChem (CID 13772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).