[[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)

C72H133N3O10P2 — CID 10701591

IUPAC[[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)COC(=O)c1cccc(C(=O)c2ccccc2)c1.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C24H28O10P2.3C16H36N/c1-18(14-15-33-36(30,31)34-35(27,28)29)8-6-9-19(2)17-32-24(26)22-13-7-12-21(16-22)23(25)20-10-4-3-5-11-20;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-5,7,9-14,16H,6,8,15,17H2,1-2H3,(H,30,31)(H2,27,28,29);3*5-16H2,1-4H3/q;3*+1/p-3/b18-14+,19-9+;;;
InChIKeyDXGSIONGWQEVSV-XGDYECOXSA-K
MW1262.81 g/mol
LogP18.09
Rot. Bonds49

About [[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)

[[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium) (PubChem CID 10701591) has the molecular formula C72H133N3O10P2 and a molecular weight of 1262.81 g/mol. Its IUPAC name is [[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium).

Molecular Properties

Compound Name[[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)
PubChem CID10701591
Molecular FormulaC72H133N3O10P2
Molecular Weight1262.81 g/mol
Exact Mass1261.95
IUPAC Name[[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)COC(=O)c1cccc(C(=O)c2ccccc2)c1.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C24H28O10P2.3C16H36N/c1-18(14-15-33-36(30,31)34-35(27,28)29)8-6-9-19(2)17-32-24(26)22-13-7-12-21(16-22)23(25)20-10-4-3-5-11-20;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-5,7,9-14,16H,6,8,15,17H2,1-2H3,(H,30,31)(H2,27,28,29);3*5-16H2,1-4H3/q;3*+1/p-3/b18-14+,19-9+;;;
InChIKeyDXGSIONGWQEVSV-XGDYECOXSA-K
XLogP18.09
TPSA165.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001262.81
LogP ≤ 518.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)
CID 10534366
[[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate
CID 149426615
[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate
CID 57418029
[(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 10347039
[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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 25245563
[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
CID 11265797
[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
CID 70558302
[[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate
CID 123132251
[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643117
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
azane;[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643116
2-methylpent-2-enyl benzoate
CID 67081704

Frequently Asked Questions

What is the IUPAC name of [[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)?
The IUPAC name of [[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium) (CID 10701591) is [[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium).
What is the SMILES notation for [[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)?
The canonical SMILES for [[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium) is C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)COC(=O)c1cccc(C(=O)c2ccccc2)c1.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of [[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)?
The InChIKey is DXGSIONGWQEVSV-XGDYECOXSA-K. The full InChI is InChI=1S/C24H28O10P2.3C16H36N/c1-18(14-15-33-36(30,31)34-35(27,28)29)8-6-9-19(2)17-32-24(26)22-13-7-12-21(16-22)23(25)20-10-4-3-5-11-20;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-5,7,9-14,16H,6,8,15,17H2,1-2H3,(H,30,31)(H2,27,28,29);3*5-16H2,1-4H3/q;3*+1/p-3/b18-14+,19-9+;;;.
What are the key properties of [[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)?
[[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium) has a molecular weight of 1262.81 g/mol, XLogP of 18.09, 49 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium) is sourced from PubChem (CID 10701591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).