[[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)

C67H125N3O10P2 — CID 10534366

IUPAC[[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])COC(=O)c1ccc(C(=O)c2ccccc2)cc1.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C19H20O10P2.3C16H36N/c1-14(11-12-28-31(25,26)29-30(22,23)24)13-27-19(21)17-9-7-16(8-10-17)18(20)15-5-3-2-4-6-15;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h2-11H,12-13H2,1H3,(H,25,26)(H2,22,23,24);3*5-16H2,1-4H3/q;3*+1/p-3/b14-11+;;;
InChIKeyKYULONYGPMXRRH-UWCBQFGESA-K
MW1194.70 g/mol
LogP16.36
Rot. Bonds46

About [[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)

[[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium) (PubChem CID 10534366) has the molecular formula C67H125N3O10P2 and a molecular weight of 1194.70 g/mol. Its IUPAC name is [[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium).

Molecular Properties

Compound Name[[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)
PubChem CID10534366
Molecular FormulaC67H125N3O10P2
Molecular Weight1194.70 g/mol
Exact Mass1193.88
IUPAC Name[[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])COC(=O)c1ccc(C(=O)c2ccccc2)cc1.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C19H20O10P2.3C16H36N/c1-14(11-12-28-31(25,26)29-30(22,23)24)13-27-19(21)17-9-7-16(8-10-17)18(20)15-5-3-2-4-6-15;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h2-11H,12-13H2,1H3,(H,25,26)(H2,22,23,24);3*5-16H2,1-4H3/q;3*+1/p-3/b14-11+;;;
InChIKeyKYULONYGPMXRRH-UWCBQFGESA-K
XLogP16.36
TPSA165.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.70
LogP ≤ 516.36
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'}

Analyze [[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)
CID 10701591
2-methylpent-2-enyl benzoate
CID 67081704
[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate
CID 57418029
4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 101266594
CID 162308343
CID 162308343
[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
CID 70558302
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 42976669
[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
CID 11265797
(111C)butyl benzoate
CID 11994383
acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate
CID 175553455

Frequently Asked Questions

What is the IUPAC name of [[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)?
The IUPAC name of [[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium) (CID 10534366) is [[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium).
What is the SMILES notation for [[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)?
The canonical SMILES for [[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium) is C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])COC(=O)c1ccc(C(=O)c2ccccc2)cc1.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of [[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)?
The InChIKey is KYULONYGPMXRRH-UWCBQFGESA-K. The full InChI is InChI=1S/C19H20O10P2.3C16H36N/c1-14(11-12-28-31(25,26)29-30(22,23)24)13-27-19(21)17-9-7-16(8-10-17)18(20)15-5-3-2-4-6-15;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h2-11H,12-13H2,1H3,(H,25,26)(H2,22,23,24);3*5-16H2,1-4H3/q;3*+1/p-3/b14-11+;;;.
What are the key properties of [[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)?
[[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium) has a molecular weight of 1194.70 g/mol, XLogP of 16.36, 46 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-4-(4-benzoylbenzoyl)oxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium) is sourced from PubChem (CID 10534366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).