azane;butyl dihydrogen phosphate

C4H23N4O4P — CID 173333807

IUPACazane;butyl dihydrogen phosphate
SMILESCCCCOP(=O)(O)O.N.N.N.N
InChIInChI=1S/C4H11O4P.4H3N/c1-2-3-4-8-9(5,6)7;;;;/h2-4H2,1H3,(H2,5,6,7);4*1H3
InChIKeyDQXBFMCMNXUCAT-UHFFFAOYSA-N
MW222.23 g/mol
LogP1.54
Rot. Bonds4

About azane;butyl dihydrogen phosphate

azane;butyl dihydrogen phosphate (PubChem CID 173333807) has the molecular formula C4H23N4O4P and a molecular weight of 222.23 g/mol. Its IUPAC name is azane;butyl dihydrogen phosphate.

Molecular Properties

Compound Nameazane;butyl dihydrogen phosphate
PubChem CID173333807
Molecular FormulaC4H23N4O4P
Molecular Weight222.23 g/mol
Exact Mass222.15
IUPAC Nameazane;butyl dihydrogen phosphate
SMILESCCCCOP(=O)(O)O.N.N.N.N
InChIInChI=1S/C4H11O4P.4H3N/c1-2-3-4-8-9(5,6)7;;;;/h2-4H2,1H3,(H2,5,6,7);4*1H3
InChIKeyDQXBFMCMNXUCAT-UHFFFAOYSA-N
XLogP1.54
TPSA206.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.23
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960
azane;octadecyl dihydrogen phosphate
CID 87905459
butyl dihydrogen phosphate;2-methylprop-1-ene
CID 162187619
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
dodecyl dihydrogen phosphate;indigane
CID 173026750
CID 170842594
CID 170842594
hexyl dihydrogen phosphate;neodymium
CID 174801976
CID 170843971
CID 170843971
iron;octadecyl dihydrogen phosphate
CID 175059517

Frequently Asked Questions

What is the IUPAC name of azane;butyl dihydrogen phosphate?
The IUPAC name of azane;butyl dihydrogen phosphate (CID 173333807) is azane;butyl dihydrogen phosphate.
What is the SMILES notation for azane;butyl dihydrogen phosphate?
The canonical SMILES for azane;butyl dihydrogen phosphate is CCCCOP(=O)(O)O.N.N.N.N.
What is the InChIKey of azane;butyl dihydrogen phosphate?
The InChIKey is DQXBFMCMNXUCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O4P.4H3N/c1-2-3-4-8-9(5,6)7;;;;/h2-4H2,1H3,(H2,5,6,7);4*1H3.
What are the key properties of azane;butyl dihydrogen phosphate?
azane;butyl dihydrogen phosphate has a molecular weight of 222.23 g/mol, XLogP of 1.54, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;butyl dihydrogen phosphate is sourced from PubChem (CID 173333807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).