azane;3-methylbut-3-enyl phosphono hydrogen phosphate

C5H21N3O7P2 — CID 14001297

IUPACazane;3-methylbut-3-enyl phosphono hydrogen phosphate
SMILESC=C(C)CCOP(=O)(O)OP(=O)(O)O.N.N.N
InChIInChI=1S/C5H12O7P2.3H3N/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;;;/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8);3*1H3
InChIKeyJREYOWJEWZVAOR-UHFFFAOYSA-N
MW297.19 g/mol
LogP1.66
Rot. Bonds6

About azane;3-methylbut-3-enyl phosphono hydrogen phosphate

azane;3-methylbut-3-enyl phosphono hydrogen phosphate (PubChem CID 14001297) has the molecular formula C5H21N3O7P2 and a molecular weight of 297.19 g/mol. Its IUPAC name is azane;3-methylbut-3-enyl phosphono hydrogen phosphate.

Molecular Properties

Compound Nameazane;3-methylbut-3-enyl phosphono hydrogen phosphate
PubChem CID14001297
Molecular FormulaC5H21N3O7P2
Molecular Weight297.19 g/mol
Exact Mass297.09
IUPAC Nameazane;3-methylbut-3-enyl phosphono hydrogen phosphate
SMILESC=C(C)CCOP(=O)(O)OP(=O)(O)O.N.N.N
InChIInChI=1S/C5H12O7P2.3H3N/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;;;/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8);3*1H3
InChIKeyJREYOWJEWZVAOR-UHFFFAOYSA-N
XLogP1.66
TPSA218.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.19
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Isopentenyl diphosphate
CID 1195
Isopentenyl phosphate
CID 21896400
3-Methylbut-3-enyl pyrophosphate
CID 15983957
3-Methylidenepentyl phosphono hydrogen phosphate
CID 14163645
Isopentenyl methylenediphosphonate
CID 195260
[Ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate
CID 14086649
Diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate
CID 14086660
Dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate
CID 14086661
Triazanium;[3-methylbut-3-enoxy(oxido)phosphoryl] phosphate
CID 13860074
[Hydroxy(3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate
CID 21947330
Dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate
CID 45259042
Methyl 3-methylbut-3-enyl hydrogen phosphate
CID 14759812

Frequently Asked Questions

What is the IUPAC name of azane;3-methylbut-3-enyl phosphono hydrogen phosphate?
The IUPAC name of azane;3-methylbut-3-enyl phosphono hydrogen phosphate (CID 14001297) is azane;3-methylbut-3-enyl phosphono hydrogen phosphate.
What is the SMILES notation for azane;3-methylbut-3-enyl phosphono hydrogen phosphate?
The canonical SMILES for azane;3-methylbut-3-enyl phosphono hydrogen phosphate is C=C(C)CCOP(=O)(O)OP(=O)(O)O.N.N.N.
What is the InChIKey of azane;3-methylbut-3-enyl phosphono hydrogen phosphate?
The InChIKey is JREYOWJEWZVAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O7P2.3H3N/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;;;/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8);3*1H3.
What are the key properties of azane;3-methylbut-3-enyl phosphono hydrogen phosphate?
azane;3-methylbut-3-enyl phosphono hydrogen phosphate has a molecular weight of 297.19 g/mol, XLogP of 1.66, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-methylbut-3-enyl phosphono hydrogen phosphate is sourced from PubChem (CID 14001297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).