(1-benzamido-1-carboxyethyl)-triphenylphosphanium

C28H25NO3P+ — CID 24827846

IUPAC(1-benzamido-1-carboxyethyl)-triphenylphosphanium
SMILESCC(NC(=O)c1ccccc1)(C(=O)O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24NO3P/c1-28(27(31)32,29-26(30)22-14-6-2-7-15-22)33(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3,(H-,29,30,31,32)/p+1
InChIKeyBCKRZWSSWFFMAE-UHFFFAOYSA-O
MW454.49 g/mol
LogP4.21
Rot. Bonds7

About (1-benzamido-1-carboxyethyl)-triphenylphosphanium

(1-benzamido-1-carboxyethyl)-triphenylphosphanium (PubChem CID 24827846) has the molecular formula C28H25NO3P+ and a molecular weight of 454.49 g/mol. Its IUPAC name is (1-benzamido-1-carboxyethyl)-triphenylphosphanium.

Molecular Properties

Compound Name(1-benzamido-1-carboxyethyl)-triphenylphosphanium
PubChem CID24827846
Molecular FormulaC28H25NO3P+
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name(1-benzamido-1-carboxyethyl)-triphenylphosphanium
SMILESCC(NC(=O)c1ccccc1)(C(=O)O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24NO3P/c1-28(27(31)32,29-26(30)22-14-6-2-7-15-22)33(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3,(H-,29,30,31,32)/p+1
InChIKeyBCKRZWSSWFFMAE-UHFFFAOYSA-O
XLogP4.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-benzamido-2,2,3-trimethylbutanoic acid
CID 65261450
(2S)-2-benzamido-2-phenylpropanoic acid
CID 10967539
2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990
3-amino-3-benzamido-2,2-dimethylbutanoic acid
CID 70321321
N-[(2S)-2-cyano-3-methylbutan-2-yl]benzamide
CID 23582927
N-[(2S)-2-amino-1-oxopropan-2-yl]benzamide
CID 174758628
N-(1-bromo-2-methylpropan-2-yl)benzamide
CID 114308136
methyl (2S)-2-benzamido-3-hydroxy-2-methylpropanoate
CID 102152083
N-[(2S)-3-oxo-2-phenylbutan-2-yl]benzamide
CID 101078744
N-(4-methyl-2-phenylpentan-2-yl)benzamide
CID 91484527
3-benzamido-2,3-dimethyl-2-phenoxybutanoic acid
CID 67625422
N-(4,4-dichloro-2-methylbut-3-en-2-yl)benzamide
CID 88654986

Frequently Asked Questions

What is the IUPAC name of (1-benzamido-1-carboxyethyl)-triphenylphosphanium?
The IUPAC name of (1-benzamido-1-carboxyethyl)-triphenylphosphanium (CID 24827846) is (1-benzamido-1-carboxyethyl)-triphenylphosphanium.
What is the SMILES notation for (1-benzamido-1-carboxyethyl)-triphenylphosphanium?
The canonical SMILES for (1-benzamido-1-carboxyethyl)-triphenylphosphanium is CC(NC(=O)c1ccccc1)(C(=O)O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-benzamido-1-carboxyethyl)-triphenylphosphanium?
The InChIKey is BCKRZWSSWFFMAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24NO3P/c1-28(27(31)32,29-26(30)22-14-6-2-7-15-22)33(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3,(H-,29,30,31,32)/p+1.
What are the key properties of (1-benzamido-1-carboxyethyl)-triphenylphosphanium?
(1-benzamido-1-carboxyethyl)-triphenylphosphanium has a molecular weight of 454.49 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzamido-1-carboxyethyl)-triphenylphosphanium is sourced from PubChem (CID 24827846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).