dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium)

C38H77N2O3P — CID 66628068

IUPACdioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=P([O-])([O-])c1ccccc1
InChIInChI=1S/2C16H36N.C6H7O3P/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-10(8,9)6-4-2-1-3-5-6/h2*5-16H2,1-4H3;1-5H,(H2,7,8,9)/q2*+1;/p-2
InChIKeyWZCDOURFYAECOS-UHFFFAOYSA-L
MW641.02 g/mol
LogP9.23
Rot. Bonds25

About dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium)

dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium) (PubChem CID 66628068) has the molecular formula C38H77N2O3P and a molecular weight of 641.02 g/mol. Its IUPAC name is dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium).

Molecular Properties

Compound Namedioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium)
PubChem CID66628068
Molecular FormulaC38H77N2O3P
Molecular Weight641.02 g/mol
Exact Mass640.57
IUPAC Namedioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=P([O-])([O-])c1ccccc1
InChIInChI=1S/2C16H36N.C6H7O3P/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-10(8,9)6-4-2-1-3-5-6/h2*5-16H2,1-4H3;1-5H,(H2,7,8,9)/q2*+1;/p-2
InChIKeyWZCDOURFYAECOS-UHFFFAOYSA-L
XLogP9.23
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.02
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

copper dioxido-oxo-phenyl-λ5-phosphane
CID 68627267
butyl(phenyl)phosphinate
CID 51386598
calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate
CID 66599094
dioxido-oxo-phenyl-λ5-phosphane;iron;nickel(2+)
CID 175055456
benzenethiolate;tetrabutylazanium
CID 11772529
tetrabutylazanium;1,2-xylene
CID 69453766
diphenylphosphinate;trihexyl(methyl)phosphanium
CID 18979396
3-phenylpropanoate;tetrabutylazanium
CID 164672874
1,1-diphenylbutylbenzene;tetrabutylazanium
CID 173340312
N-[butylamino(phenyl)phosphoryl]butan-1-amine
CID 12884898
tributyl(4,4,4-triphenylbutyl)azanium
CID 118467118
benzyl-butyl-didodecylazanium
CID 156729719

Frequently Asked Questions

What is the IUPAC name of dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium)?
The IUPAC name of dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium) (CID 66628068) is dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium).
What is the SMILES notation for dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium)?
The canonical SMILES for dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=P([O-])([O-])c1ccccc1.
What is the InChIKey of dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium)?
The InChIKey is WZCDOURFYAECOS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.C6H7O3P/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-10(8,9)6-4-2-1-3-5-6/h2*5-16H2,1-4H3;1-5H,(H2,7,8,9)/q2*+1;/p-2.
What are the key properties of dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium)?
dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium) has a molecular weight of 641.02 g/mol, XLogP of 9.23, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium) is sourced from PubChem (CID 66628068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).