(1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide

C26H29BrNOP — CID 10672424

IUPAC(1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide
SMILESCCCCN1CCC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O.[Br-]
InChIInChI=1S/C26H29NOP.BrH/c1-2-3-20-27-21-19-25(26(27)28)29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;/h4-18,25H,2-3,19-21H2,1H3;1H/q+1;/p-1
InChIKeyCBNUVEQYJYNNRA-UHFFFAOYSA-M
MW482.40 g/mol
LogP1.39
Rot. Bonds7

About (1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide

(1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide (PubChem CID 10672424) has the molecular formula C26H29BrNOP and a molecular weight of 482.40 g/mol. Its IUPAC name is (1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide
PubChem CID10672424
Molecular FormulaC26H29BrNOP
Molecular Weight482.40 g/mol
Exact Mass481.12
IUPAC Name(1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide
SMILESCCCCN1CCC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O.[Br-]
InChIInChI=1S/C26H29NOP.BrH/c1-2-3-20-27-21-19-25(26(27)28)29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;/h4-18,25H,2-3,19-21H2,1H3;1H/q+1;/p-1
InChIKeyCBNUVEQYJYNNRA-UHFFFAOYSA-M
XLogP1.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide?
The IUPAC name of (1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide (CID 10672424) is (1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide.
What is the SMILES notation for (1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide?
The canonical SMILES for (1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide is CCCCN1CCC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O.[Br-].
What is the InChIKey of (1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide?
The InChIKey is CBNUVEQYJYNNRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29NOP.BrH/c1-2-3-20-27-21-19-25(26(27)28)29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;/h4-18,25H,2-3,19-21H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide?
(1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide has a molecular weight of 482.40 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide is sourced from PubChem (CID 10672424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).