3-(2-methylpropanoylamino)propyl-triphenylphosphanium

C25H29NOP+ — CID 135271358

IUPAC3-(2-methylpropanoylamino)propyl-triphenylphosphanium
SMILESCC(C)C(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28NOP/c1-21(2)25(27)26-19-12-20-28(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-11,13-18,21H,12,19-20H2,1-2H3/p+1
InChIKeyOCHQBUYMVCYFCX-UHFFFAOYSA-O
MW390.49 g/mol
LogP4.14
Rot. Bonds8

About 3-(2-methylpropanoylamino)propyl-triphenylphosphanium

3-(2-methylpropanoylamino)propyl-triphenylphosphanium (PubChem CID 135271358) has the molecular formula C25H29NOP+ and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-(2-methylpropanoylamino)propyl-triphenylphosphanium.

Molecular Properties

Compound Name3-(2-methylpropanoylamino)propyl-triphenylphosphanium
PubChem CID135271358
Molecular FormulaC25H29NOP+
Molecular Weight390.49 g/mol
Exact Mass390.20
IUPAC Name3-(2-methylpropanoylamino)propyl-triphenylphosphanium
SMILESCC(C)C(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28NOP/c1-21(2)25(27)26-19-12-20-28(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-11,13-18,21H,12,19-20H2,1-2H3/p+1
InChIKeyOCHQBUYMVCYFCX-UHFFFAOYSA-O
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoylamino)propyl-triphenylphosphanium?
The IUPAC name of 3-(2-methylpropanoylamino)propyl-triphenylphosphanium (CID 135271358) is 3-(2-methylpropanoylamino)propyl-triphenylphosphanium.
What is the SMILES notation for 3-(2-methylpropanoylamino)propyl-triphenylphosphanium?
The canonical SMILES for 3-(2-methylpropanoylamino)propyl-triphenylphosphanium is CC(C)C(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2-methylpropanoylamino)propyl-triphenylphosphanium?
The InChIKey is OCHQBUYMVCYFCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28NOP/c1-21(2)25(27)26-19-12-20-28(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-11,13-18,21H,12,19-20H2,1-2H3/p+1.
What are the key properties of 3-(2-methylpropanoylamino)propyl-triphenylphosphanium?
3-(2-methylpropanoylamino)propyl-triphenylphosphanium has a molecular weight of 390.49 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoylamino)propyl-triphenylphosphanium is sourced from PubChem (CID 135271358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).