[2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide

C23H21BrNOP — CID 155926267

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide
SMILESC#CCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H20NOP.BrH/c1-2-18-24-23(25)19-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h1,3-17H,18-19H2;1H
InChIKeyYPEUZRGPBBUWJF-UHFFFAOYSA-N
MW438.31 g/mol
LogP-0.27
Rot. Bonds6

About [2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide

[2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide (PubChem CID 155926267) has the molecular formula C23H21BrNOP and a molecular weight of 438.31 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide
PubChem CID155926267
Molecular FormulaC23H21BrNOP
Molecular Weight438.31 g/mol
Exact Mass437.05
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide
SMILESC#CCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H20NOP.BrH/c1-2-18-24-23(25)19-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h1,3-17H,18-19H2;1H
InChIKeyYPEUZRGPBBUWJF-UHFFFAOYSA-N
XLogP-0.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-diphenyl-N-prop-2-ynylpropanamide
CID 30600997
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428
2-phenyl-N-prop-2-ynylpropanamide
CID 104916558
4-phenyl-N-prop-2-ynylbutanamide
CID 60769101
2-(N-ethylanilino)-N-prop-2-ynylacetamide
CID 78914189
triphenyl(prop-2-ynyl)phosphanium bromide
CID 2724214
(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
CID 126957206
N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide
CID 87534606
(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide
CID 102416789
1-benzhydryl-3-prop-2-ynylurea
CID 41304336
2-anilino-N-prop-2-ynylpropanamide
CID 43112793
2-(2-aminophenyl)-N-prop-2-ynylacetamide
CID 61118028

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide (CID 155926267) is [2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide is C#CCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide?
The InChIKey is YPEUZRGPBBUWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20NOP.BrH/c1-2-18-24-23(25)19-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h1,3-17H,18-19H2;1H.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide?
[2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide has a molecular weight of 438.31 g/mol, XLogP of -0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide is sourced from PubChem (CID 155926267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).