trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate

C5H10NNa3O7P2 — CID 59422590

IUPACtrisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate
SMILESC/C(=C\CNP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+]
InChIInChI=1S/C5H13NO7P2.3Na/c1-5(4-7)2-3-6-14(8,9)13-15(10,11)12;;;/h2,7H,3-4H2,1H3,(H2,6,8,9)(H2,10,11,12);;;/q;3*+1/p-3/b5-2+;;;
InChIKeyJBWNCAHISBPZIB-JZWSQSCTSA-K
MW327.05 g/mol
LogP-11.16
Rot. Bonds6

About trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate

trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate (PubChem CID 59422590) has the molecular formula C5H10NNa3O7P2 and a molecular weight of 327.05 g/mol. Its IUPAC name is trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate.

Molecular Properties

Compound Nametrisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate
PubChem CID59422590
Molecular FormulaC5H10NNa3O7P2
Molecular Weight327.05 g/mol
Exact Mass326.96
IUPAC Nametrisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate
SMILESC/C(=C\CNP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+]
InChIInChI=1S/C5H13NO7P2.3Na/c1-5(4-7)2-3-6-14(8,9)13-15(10,11)12;;;/h2,7H,3-4H2,1H3,(H2,6,8,9)(H2,10,11,12);;;/q;3*+1/p-3/b5-2+;;;
InChIKeyJBWNCAHISBPZIB-JZWSQSCTSA-K
XLogP-11.16
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.05
LogP ≤ 5-11.16
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate?
The IUPAC name of trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate (CID 59422590) is trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate.
What is the SMILES notation for trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate?
The canonical SMILES for trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate is C/C(=C\CNP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate?
The InChIKey is JBWNCAHISBPZIB-JZWSQSCTSA-K. The full InChI is InChI=1S/C5H13NO7P2.3Na/c1-5(4-7)2-3-6-14(8,9)13-15(10,11)12;;;/h2,7H,3-4H2,1H3,(H2,6,8,9)(H2,10,11,12);;;/q;3*+1/p-3/b5-2+;;;.
What are the key properties of trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate?
trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate has a molecular weight of 327.05 g/mol, XLogP of -11.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate is sourced from PubChem (CID 59422590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).