2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate

C28H29NO4P2 — CID 88524769

IUPAC2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate
SMILESO=P([O-])(OCCNCCc1ccccc1)O[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4P2/c30-35(31,32-24-23-29-22-21-25-13-5-1-6-14-25)33-34(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29H,21-24H2
InChIKeyDYZAPUKNHZCLGE-UHFFFAOYSA-N
MW505.49 g/mol
LogP4.23
Rot. Bonds12

About 2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate

2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate (PubChem CID 88524769) has the molecular formula C28H29NO4P2 and a molecular weight of 505.49 g/mol. Its IUPAC name is 2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate.

Molecular Properties

Compound Name2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate
PubChem CID88524769
Molecular FormulaC28H29NO4P2
Molecular Weight505.49 g/mol
Exact Mass505.16
IUPAC Name2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate
SMILESO=P([O-])(OCCNCCc1ccccc1)O[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4P2/c30-35(31,32-24-23-29-22-21-25-13-5-1-6-14-25)33-34(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29H,21-24H2
InChIKeyDYZAPUKNHZCLGE-UHFFFAOYSA-N
XLogP4.23
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 60733353
2-(2-phenylethylamino)ethyl benzoate
CID 82532113
[benzyl(hydroxy)phosphoryl]oxy-triphenylphosphanium
CID 10002906
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
N-(2-methoxyethyl)-2-(4-phenylphenyl)ethanamine
CID 64866230
dibenzyl 2-(but-3-enylamino)ethyl phosphate
CID 142745634
N-[2-(4-chlorophenoxy)ethyl]-2-phenylethanamine;oxalic acid
CID 2936042
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511
N-(2-phenylethyl)-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17207061
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate?
The IUPAC name of 2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate (CID 88524769) is 2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate.
What is the SMILES notation for 2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate?
The canonical SMILES for 2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate is O=P([O-])(OCCNCCc1ccccc1)O[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate?
The InChIKey is DYZAPUKNHZCLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4P2/c30-35(31,32-24-23-29-22-21-25-13-5-1-6-14-25)33-34(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29H,21-24H2.
What are the key properties of 2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate?
2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate has a molecular weight of 505.49 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylamino)ethyl triphenylphosphaniumyl phosphate is sourced from PubChem (CID 88524769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).