phosphonato phosphate;tetrakis(tetraethylazanium)

C32H80N4O7P2 — CID 140535854

IUPACphosphonato phosphate;tetrakis(tetraethylazanium)
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=P([O-])([O-])OP(=O)([O-])[O-]
InChIInChI=1S/4C8H20N.H4O7P2/c4*1-5-9(6-2,7-3)8-4;1-8(2,3)7-9(4,5)6/h4*5-8H2,1-4H3;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4
InChIKeyJGTVPABSXMWNJL-UHFFFAOYSA-J
MW694.96 g/mol
LogP4.19
Rot. Bonds18

About phosphonato phosphate;tetrakis(tetraethylazanium)

phosphonato phosphate;tetrakis(tetraethylazanium) (PubChem CID 140535854) has the molecular formula C32H80N4O7P2 and a molecular weight of 694.96 g/mol. Its IUPAC name is phosphonato phosphate;tetrakis(tetraethylazanium).

Molecular Properties

Compound Namephosphonato phosphate;tetrakis(tetraethylazanium)
PubChem CID140535854
Molecular FormulaC32H80N4O7P2
Molecular Weight694.96 g/mol
Exact Mass694.55
IUPAC Namephosphonato phosphate;tetrakis(tetraethylazanium)
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=P([O-])([O-])OP(=O)([O-])[O-]
InChIInChI=1S/4C8H20N.H4O7P2/c4*1-5-9(6-2,7-3)8-4;1-8(2,3)7-9(4,5)6/h4*5-8H2,1-4H3;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4
InChIKeyJGTVPABSXMWNJL-UHFFFAOYSA-J
XLogP4.19
TPSA135.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.96
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

phosphonato phosphate
CID 644102
tetrakis(cobalt(3+));phosphonato phosphate
CID 159266783
phosphonato phosphate;decahydrate
CID 22385493
phosphonato phosphate;bis(titanium(4+))
CID 158284224
tetrapotassium;tetrasodium;phosphonato phosphate
CID 19872331
pentasodium;phosphonato phosphate;hydroxide
CID 158792062
pentasodium;phosphonato phosphate;fluoride
CID 23202687
mercury;phosphonato phosphate
CID 157352193
heptasodium;tetrakis(iron(3+));phosphonato phosphate
CID 56846460
sodium;chromium(3+);phosphonato phosphate
CID 159071425
phosphonato phosphate;tetrakis(thallium(1+))
CID 22764813
copper;disodium;phosphonato phosphate
CID 173106560

Frequently Asked Questions

What is the IUPAC name of phosphonato phosphate;tetrakis(tetraethylazanium)?
The IUPAC name of phosphonato phosphate;tetrakis(tetraethylazanium) (CID 140535854) is phosphonato phosphate;tetrakis(tetraethylazanium).
What is the SMILES notation for phosphonato phosphate;tetrakis(tetraethylazanium)?
The canonical SMILES for phosphonato phosphate;tetrakis(tetraethylazanium) is CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=P([O-])([O-])OP(=O)([O-])[O-].
What is the InChIKey of phosphonato phosphate;tetrakis(tetraethylazanium)?
The InChIKey is JGTVPABSXMWNJL-UHFFFAOYSA-J. The full InChI is InChI=1S/4C8H20N.H4O7P2/c4*1-5-9(6-2,7-3)8-4;1-8(2,3)7-9(4,5)6/h4*5-8H2,1-4H3;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4.
What are the key properties of phosphonato phosphate;tetrakis(tetraethylazanium)?
phosphonato phosphate;tetrakis(tetraethylazanium) has a molecular weight of 694.96 g/mol, XLogP of 4.19, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonato phosphate;tetrakis(tetraethylazanium) is sourced from PubChem (CID 140535854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).