tetrakis(tert-butylazanium);phosphonato phosphate

C16H48N4O7P2 — CID 139755539

IUPACtetrakis(tert-butylazanium);phosphonato phosphate
SMILESCC(C)(C)[NH3+].CC(C)(C)[NH3+].CC(C)(C)[NH3+].CC(C)(C)[NH3+].O=P([O-])([O-])OP(=O)([O-])[O-]
InChIInChI=1S/4C4H11N.H4O7P2/c4*1-4(2,3)5;1-8(2,3)7-9(4,5)6/h4*5H2,1-3H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyODPKRAMZQLBPSI-UHFFFAOYSA-N
MW470.53 g/mol
LogP-3.23
Rot. Bonds2

About tetrakis(tert-butylazanium);phosphonato phosphate

tetrakis(tert-butylazanium);phosphonato phosphate (PubChem CID 139755539) has the molecular formula C16H48N4O7P2 and a molecular weight of 470.53 g/mol. Its IUPAC name is tetrakis(tert-butylazanium);phosphonato phosphate.

Molecular Properties

Compound Nametetrakis(tert-butylazanium);phosphonato phosphate
PubChem CID139755539
Molecular FormulaC16H48N4O7P2
Molecular Weight470.53 g/mol
Exact Mass470.30
IUPAC Nametetrakis(tert-butylazanium);phosphonato phosphate
SMILESCC(C)(C)[NH3+].CC(C)(C)[NH3+].CC(C)(C)[NH3+].CC(C)(C)[NH3+].O=P([O-])([O-])OP(=O)([O-])[O-]
InChIInChI=1S/4C4H11N.H4O7P2/c4*1-4(2,3)5;1-8(2,3)7-9(4,5)6/h4*5H2,1-3H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyODPKRAMZQLBPSI-UHFFFAOYSA-N
XLogP-3.23
TPSA246.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 5-3.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(tert-butylazanium);phosphonato phosphate?
The IUPAC name of tetrakis(tert-butylazanium);phosphonato phosphate (CID 139755539) is tetrakis(tert-butylazanium);phosphonato phosphate.
What is the SMILES notation for tetrakis(tert-butylazanium);phosphonato phosphate?
The canonical SMILES for tetrakis(tert-butylazanium);phosphonato phosphate is CC(C)(C)[NH3+].CC(C)(C)[NH3+].CC(C)(C)[NH3+].CC(C)(C)[NH3+].O=P([O-])([O-])OP(=O)([O-])[O-].
What is the InChIKey of tetrakis(tert-butylazanium);phosphonato phosphate?
The InChIKey is ODPKRAMZQLBPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H11N.H4O7P2/c4*1-4(2,3)5;1-8(2,3)7-9(4,5)6/h4*5H2,1-3H3;(H2,1,2,3)(H2,4,5,6).
What are the key properties of tetrakis(tert-butylazanium);phosphonato phosphate?
tetrakis(tert-butylazanium);phosphonato phosphate has a molecular weight of 470.53 g/mol, XLogP of -3.23, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(tert-butylazanium);phosphonato phosphate is sourced from PubChem (CID 139755539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).