ethenimine;phosphono dihydrogen phosphate

C8H16N4O7P2 — CID 173349154

IUPACethenimine;phosphono dihydrogen phosphate
SMILESC=C=N.C=C=N.C=C=N.C=C=N.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/4C2H3N.H4O7P2/c4*1-2-3;1-8(2,3)7-9(4,5)6/h4*3H,1H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyUIXBVZDUPQVEQC-UHFFFAOYSA-N
MW342.19 g/mol
LogP0.87
Rot. Bonds2

About ethenimine;phosphono dihydrogen phosphate

ethenimine;phosphono dihydrogen phosphate (PubChem CID 173349154) has the molecular formula C8H16N4O7P2 and a molecular weight of 342.19 g/mol. Its IUPAC name is ethenimine;phosphono dihydrogen phosphate.

Molecular Properties

Compound Nameethenimine;phosphono dihydrogen phosphate
PubChem CID173349154
Molecular FormulaC8H16N4O7P2
Molecular Weight342.19 g/mol
Exact Mass342.05
IUPAC Nameethenimine;phosphono dihydrogen phosphate
SMILESC=C=N.C=C=N.C=C=N.C=C=N.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/4C2H3N.H4O7P2/c4*1-2-3;1-8(2,3)7-9(4,5)6/h4*3H,1H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyUIXBVZDUPQVEQC-UHFFFAOYSA-N
XLogP0.87
TPSA219.69 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.19
LogP ≤ 50.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 176515646
beryllium;hydride;phosphono dihydrogen phosphate
CID 174815084
pentacalcium;hydride;phosphono dihydrogen phosphate
CID 173269234
manganese;phosphono dihydrogen phosphate;phosphoric acid
CID 174967015
copper;phosphono dihydrogen phosphate;phosphoric acid
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Frequently Asked Questions

What is the IUPAC name of ethenimine;phosphono dihydrogen phosphate?
The IUPAC name of ethenimine;phosphono dihydrogen phosphate (CID 173349154) is ethenimine;phosphono dihydrogen phosphate.
What is the SMILES notation for ethenimine;phosphono dihydrogen phosphate?
The canonical SMILES for ethenimine;phosphono dihydrogen phosphate is C=C=N.C=C=N.C=C=N.C=C=N.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of ethenimine;phosphono dihydrogen phosphate?
The InChIKey is UIXBVZDUPQVEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C2H3N.H4O7P2/c4*1-2-3;1-8(2,3)7-9(4,5)6/h4*3H,1H2;(H2,1,2,3)(H2,4,5,6).
What are the key properties of ethenimine;phosphono dihydrogen phosphate?
ethenimine;phosphono dihydrogen phosphate has a molecular weight of 342.19 g/mol, XLogP of 0.87, 2 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethenimine;phosphono dihydrogen phosphate is sourced from PubChem (CID 173349154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).