[2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride

C24H27ClNOP — CID 19603925

IUPAC[2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride
SMILESCCCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H26NOP.ClH/c1-2-3-19-25-24(26)20-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18H,2-3,19-20H2,1H3;1H
InChIKeyOKTOILMJMWJVGB-UHFFFAOYSA-N
MW411.91 g/mol
LogP0.90
Rot. Bonds8

About [2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride

[2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride (PubChem CID 19603925) has the molecular formula C24H27ClNOP and a molecular weight of 411.91 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride
PubChem CID19603925
Molecular FormulaC24H27ClNOP
Molecular Weight411.91 g/mol
Exact Mass411.15
IUPAC Name[2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride
SMILESCCCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H26NOP.ClH/c1-2-3-19-25-24(26)20-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18H,2-3,19-20H2,1H3;1H
InChIKeyOKTOILMJMWJVGB-UHFFFAOYSA-N
XLogP0.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 50.90
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 [2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride?
The IUPAC name of [2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride (CID 19603925) is [2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride?
The canonical SMILES for [2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride is CCCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of [2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride?
The InChIKey is OKTOILMJMWJVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26NOP.ClH/c1-2-3-19-25-24(26)20-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18H,2-3,19-20H2,1H3;1H.
What are the key properties of [2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride?
[2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride has a molecular weight of 411.91 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl]-triphenylphosphanium chloride is sourced from PubChem (CID 19603925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).