(2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride

C24H27ClNOP — CID 11964999

IUPAC(2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride
SMILESCC(C)(C)C(=O)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H26NOP.ClH/c1-24(2,3)23(26)25-19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H
InChIKeyHJQLZRPRSHLGBT-UHFFFAOYSA-N
MW411.91 g/mol
LogP1.10
Rot. Bonds5

About (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride

(2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride (PubChem CID 11964999) has the molecular formula C24H27ClNOP and a molecular weight of 411.91 g/mol. Its IUPAC name is (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name(2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride
PubChem CID11964999
Molecular FormulaC24H27ClNOP
Molecular Weight411.91 g/mol
Exact Mass411.15
IUPAC Name(2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride
SMILESCC(C)(C)C(=O)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H26NOP.ClH/c1-24(2,3)23(26)25-19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H
InChIKeyHJQLZRPRSHLGBT-UHFFFAOYSA-N
XLogP1.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride?
The IUPAC name of (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride (CID 11964999) is (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride.
What is the SMILES notation for (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride?
The canonical SMILES for (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride is CC(C)(C)C(=O)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride?
The InChIKey is HJQLZRPRSHLGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26NOP.ClH/c1-24(2,3)23(26)25-19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H.
What are the key properties of (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride?
(2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride has a molecular weight of 411.91 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium chloride is sourced from PubChem (CID 11964999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).