tert-butylazanium;dihydrogen phosphate

C4H14NO4P — CID 19886324

IUPACtert-butylazanium;dihydrogen phosphate
SMILESCC(C)(C)[NH3+].O=P([O-])(O)O
InChIInChI=1S/C4H11N.H3O4P/c1-4(2,3)5;1-5(2,3)4/h5H2,1-3H3;(H3,1,2,3,4)
InChIKeyIKOFSVPEWWAXEP-UHFFFAOYSA-N
MW171.13 g/mol
LogP-1.53
Rot. Bonds

About tert-butylazanium;dihydrogen phosphate

tert-butylazanium;dihydrogen phosphate (PubChem CID 19886324) has the molecular formula C4H14NO4P and a molecular weight of 171.13 g/mol. Its IUPAC name is tert-butylazanium;dihydrogen phosphate.

Molecular Properties

Compound Nametert-butylazanium;dihydrogen phosphate
PubChem CID19886324
Molecular FormulaC4H14NO4P
Molecular Weight171.13 g/mol
Exact Mass171.07
IUPAC Nametert-butylazanium;dihydrogen phosphate
SMILESCC(C)(C)[NH3+].O=P([O-])(O)O
InChIInChI=1S/C4H11N.H3O4P/c1-4(2,3)5;1-5(2,3)4/h5H2,1-3H3;(H3,1,2,3,4)
InChIKeyIKOFSVPEWWAXEP-UHFFFAOYSA-N
XLogP-1.53
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.13
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butylazanium;dihydrogen phosphate?
The IUPAC name of tert-butylazanium;dihydrogen phosphate (CID 19886324) is tert-butylazanium;dihydrogen phosphate.
What is the SMILES notation for tert-butylazanium;dihydrogen phosphate?
The canonical SMILES for tert-butylazanium;dihydrogen phosphate is CC(C)(C)[NH3+].O=P([O-])(O)O.
What is the InChIKey of tert-butylazanium;dihydrogen phosphate?
The InChIKey is IKOFSVPEWWAXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.H3O4P/c1-4(2,3)5;1-5(2,3)4/h5H2,1-3H3;(H3,1,2,3,4).
What are the key properties of tert-butylazanium;dihydrogen phosphate?
tert-butylazanium;dihydrogen phosphate has a molecular weight of 171.13 g/mol, XLogP of -1.53, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanium;dihydrogen phosphate is sourced from PubChem (CID 19886324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).