[(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide

C26H29BrNOP — CID 53344167

IUPAC[(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide
SMILESCC(C)CNC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C26H28NOP.BrH/c1-22(2)21-27-26(28)19-12-20-29(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25;/h3-19,22H,20-21H2,1-2H3;1H/b19-12+;
InChIKeyLNLVGWJLEGQJPD-NNTHFVATSA-N
MW482.40 g/mol
LogP1.31
Rot. Bonds8

About [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide

[(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide (PubChem CID 53344167) has the molecular formula C26H29BrNOP and a molecular weight of 482.40 g/mol. Its IUPAC name is [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide
PubChem CID53344167
Molecular FormulaC26H29BrNOP
Molecular Weight482.40 g/mol
Exact Mass481.12
IUPAC Name[(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide
SMILESCC(C)CNC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C26H28NOP.BrH/c1-22(2)21-27-26(28)19-12-20-29(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25;/h3-19,22H,20-21H2,1-2H3;1H/b19-12+;
InChIKeyLNLVGWJLEGQJPD-NNTHFVATSA-N
XLogP1.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide?
The IUPAC name of [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide (CID 53344167) is [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide.
What is the SMILES notation for [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide?
The canonical SMILES for [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide is CC(C)CNC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide?
The InChIKey is LNLVGWJLEGQJPD-NNTHFVATSA-N. The full InChI is InChI=1S/C26H28NOP.BrH/c1-22(2)21-27-26(28)19-12-20-29(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25;/h3-19,22H,20-21H2,1-2H3;1H/b19-12+;.
What are the key properties of [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide?
[(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide has a molecular weight of 482.40 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium bromide is sourced from PubChem (CID 53344167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).