[2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium

C46H50N4O4P2S+2 — CID 23387098

IUPAC[2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCCNS(=O)(=O)NCCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H48N4O4P2S/c51-45(37-55(39-21-7-1-8-22-39,40-23-9-2-10-24-40)41-25-11-3-12-26-41)47-33-19-35-49-57(53,54)50-36-20-34-48-46(52)38-56(42-27-13-4-14-28-42,43-29-15-5-16-30-43)44-31-17-6-18-32-44/h1-18,21-32,49-50H,19-20,33-38H2/p+2
InChIKeyOTVNZYXNONAZBH-UHFFFAOYSA-P
MW816.95 g/mol
LogP4.41
Rot. Bonds20

About [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium

[2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium (PubChem CID 23387098) has the molecular formula C46H50N4O4P2S+2 and a molecular weight of 816.95 g/mol. Its IUPAC name is [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium
PubChem CID23387098
Molecular FormulaC46H50N4O4P2S+2
Molecular Weight816.95 g/mol
Exact Mass816.30
IUPAC Name[2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCCNS(=O)(=O)NCCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H48N4O4P2S/c51-45(37-55(39-21-7-1-8-22-39,40-23-9-2-10-24-40)41-25-11-3-12-26-41)47-33-19-35-49-57(53,54)50-36-20-34-48-46(52)38-56(42-27-13-4-14-28-42,43-29-15-5-16-30-43)44-31-17-6-18-32-44/h1-18,21-32,49-50H,19-20,33-38H2/p+2
InChIKeyOTVNZYXNONAZBH-UHFFFAOYSA-P
XLogP4.41
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.95
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium?
The IUPAC name of [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium (CID 23387098) is [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium.
What is the SMILES notation for [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium?
The canonical SMILES for [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium is O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCCNS(=O)(=O)NCCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium?
The InChIKey is OTVNZYXNONAZBH-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H48N4O4P2S/c51-45(37-55(39-21-7-1-8-22-39,40-23-9-2-10-24-40)41-25-11-3-12-26-41)47-33-19-35-49-57(53,54)50-36-20-34-48-46(52)38-56(42-27-13-4-14-28-42,43-29-15-5-16-30-43)44-31-17-6-18-32-44/h1-18,21-32,49-50H,19-20,33-38H2/p+2.
What are the key properties of [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium?
[2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium has a molecular weight of 816.95 g/mol, XLogP of 4.41, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium is sourced from PubChem (CID 23387098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).