2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide

C24H25BrNOP — CID 164611581

IUPAC2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide
SMILESC=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(C)C.[Br-]
InChIInChI=1S/C24H25NOP.BrH/c1-20(24(26)25(2)3)19-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18H,1,19H2,2-3H3;1H/q+1;/p-1
InChIKeyXQXJCCCZMGVXMV-UHFFFAOYSA-M
MW454.35 g/mol
LogP0.63
Rot. Bonds6

About 2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide

2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide (PubChem CID 164611581) has the molecular formula C24H25BrNOP and a molecular weight of 454.35 g/mol. Its IUPAC name is 2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide
PubChem CID164611581
Molecular FormulaC24H25BrNOP
Molecular Weight454.35 g/mol
Exact Mass453.09
IUPAC Name2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide
SMILESC=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(C)C.[Br-]
InChIInChI=1S/C24H25NOP.BrH/c1-20(24(26)25(2)3)19-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18H,1,19H2,2-3H3;1H/q+1;/p-1
InChIKeyXQXJCCCZMGVXMV-UHFFFAOYSA-M
XLogP0.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 50.63
H-Bond Donors ≤ 50
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 2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide?
The IUPAC name of 2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide (CID 164611581) is 2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide.
What is the SMILES notation for 2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide?
The canonical SMILES for 2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide is C=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(C)C.[Br-].
What is the InChIKey of 2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide?
The InChIKey is XQXJCCCZMGVXMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25NOP.BrH/c1-20(24(26)25(2)3)19-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18H,1,19H2,2-3H3;1H/q+1;/p-1.
What are the key properties of 2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide?
2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide has a molecular weight of 454.35 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamoyl)prop-2-enyl-triphenylphosphanium bromide is sourced from PubChem (CID 164611581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).