[2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium

C42H40N2O2P2+2 — CID 58969278

IUPAC[2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H38N2O2P2/c45-41(33-47(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37)43-31-32-44-42(46)34-48(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30H,31-34H2/p+2
InChIKeyOYSCUTGBRDJFCX-UHFFFAOYSA-P
MW666.74 g/mol
LogP5.21
Rot. Bonds13

About [2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium

[2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium (PubChem CID 58969278) has the molecular formula C42H40N2O2P2+2 and a molecular weight of 666.74 g/mol. Its IUPAC name is [2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium
PubChem CID58969278
Molecular FormulaC42H40N2O2P2+2
Molecular Weight666.74 g/mol
Exact Mass666.26
IUPAC Name[2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H38N2O2P2/c45-41(33-47(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37)43-31-32-44-42(46)34-48(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30H,31-34H2/p+2
InChIKeyOYSCUTGBRDJFCX-UHFFFAOYSA-P
XLogP5.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium?
The IUPAC name of [2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium (CID 58969278) is [2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium.
What is the SMILES notation for [2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium?
The canonical SMILES for [2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium is O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium?
The InChIKey is OYSCUTGBRDJFCX-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H38N2O2P2/c45-41(33-47(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37)43-31-32-44-42(46)34-48(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30H,31-34H2/p+2.
What are the key properties of [2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium?
[2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium has a molecular weight of 666.74 g/mol, XLogP of 5.21, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium is sourced from PubChem (CID 58969278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).