trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate

C17H17N2Na3O8P2 — CID 167312190

IUPACtrisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])COc1cccc(/N=N/c2ccccc2)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C17H20N2O8P2.3Na/c1-14(10-11-26-29(23,24)27-28(20,21)22)13-25-17-9-5-8-16(12-17)19-18-15-6-3-2-4-7-15;;;/h2-10,12H,11,13H2,1H3,(H,23,24)(H2,20,21,22);;;/q;3*+1/p-3/b14-10+,19-18+;;;
InChIKeyMNOKLVGNGVARAO-PNTIMCPCSA-K
MW508.25 g/mol
LogP-6.23
Rot. Bonds10

About trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate

trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate (PubChem CID 167312190) has the molecular formula C17H17N2Na3O8P2 and a molecular weight of 508.25 g/mol. Its IUPAC name is trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate.

Molecular Properties

Compound Nametrisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate
PubChem CID167312190
Molecular FormulaC17H17N2Na3O8P2
Molecular Weight508.25 g/mol
Exact Mass508.02
IUPAC Nametrisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])COc1cccc(/N=N/c2ccccc2)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C17H20N2O8P2.3Na/c1-14(10-11-26-29(23,24)27-28(20,21)22)13-25-17-9-5-8-16(12-17)19-18-15-6-3-2-4-7-15;;;/h2-10,12H,11,13H2,1H3,(H,23,24)(H2,20,21,22);;;/q;3*+1/p-3/b14-10+,19-18+;;;
InChIKeyMNOKLVGNGVARAO-PNTIMCPCSA-K
XLogP-6.23
TPSA155.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.25
LogP ≤ 5-6.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 102395906
tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 10181081
[[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)
CID 10701591
[[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate
CID 123132251
[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
CID 134692049
[[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate
CID 149426615
3-[(Z)-2-methylpent-2-enoxy]benzamide
CID 156902473
1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene
CID 142973314
[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphinate
CID 172675748
3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid
CID 106436639
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643117

Frequently Asked Questions

What is the IUPAC name of trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate?
The IUPAC name of trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate (CID 167312190) is trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate.
What is the SMILES notation for trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate?
The canonical SMILES for trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate is C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])COc1cccc(/N=N/c2ccccc2)c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate?
The InChIKey is MNOKLVGNGVARAO-PNTIMCPCSA-K. The full InChI is InChI=1S/C17H20N2O8P2.3Na/c1-14(10-11-26-29(23,24)27-28(20,21)22)13-25-17-9-5-8-16(12-17)19-18-15-6-3-2-4-7-15;;;/h2-10,12H,11,13H2,1H3,(H,23,24)(H2,20,21,22);;;/q;3*+1/p-3/b14-10+,19-18+;;;.
What are the key properties of trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate?
trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate has a molecular weight of 508.25 g/mol, XLogP of -6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate is sourced from PubChem (CID 167312190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).