[(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

C17H24N2O7P2 — CID 87450190

IUPAC[(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CNc1cccc(C#N)c1
InChIInChI=1S/C17H24N2O7P2/c1-14(9-10-25-28(23,24)26-27(20,21)22)5-3-6-15(2)13-19-17-8-4-7-16(11-17)12-18/h4,6-9,11,19H,3,5,10,13H2,1-2H3,(H,23,24)(H2,20,21,22)/b14-9+,15-6+
InChIKeyRUHZHDWQVIDJTK-JFOHIDKFSA-N
MW430.33 g/mol
LogP3.87
Rot. Bonds11

About [(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

[(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate (PubChem CID 87450190) has the molecular formula C17H24N2O7P2 and a molecular weight of 430.33 g/mol. Its IUPAC name is [(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
PubChem CID87450190
Molecular FormulaC17H24N2O7P2
Molecular Weight430.33 g/mol
Exact Mass430.11
IUPAC Name[(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CNc1cccc(C#N)c1
InChIInChI=1S/C17H24N2O7P2/c1-14(9-10-25-28(23,24)26-27(20,21)22)5-3-6-15(2)13-19-17-8-4-7-16(11-17)12-18/h4,6-9,11,19H,3,5,10,13H2,1-2H3,(H,23,24)(H2,20,21,22)/b14-9+,15-6+
InChIKeyRUHZHDWQVIDJTK-JFOHIDKFSA-N
XLogP3.87
TPSA149.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6Z,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
CID 11320104
[(2E,6E)-10-amino-3,7-dimethyldeca-2,6-dienyl] phosphono hydrogen phosphate
CID 167165873
[(2E,6E)-3,7-dimethyltrideca-2,6-dienyl] phosphono hydrogen phosphate
CID 127049367
[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate
CID 70680577
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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-undecaenyl] dihydrogen phosphate
CID 11388871
3-(ethylamino)benzonitrile;3-oxobutanoic acid
CID 174667685
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
2-(3-cyanoanilino)-N-(3,5-dimethylphenyl)acetamide
CID 26438593
3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile
CID 82119294
[(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate
CID 138388124
3-(3-cyanoanilino)-N-methylpropanamide
CID 62324196

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate (CID 87450190) is [(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CNc1cccc(C#N)c1.
What is the InChIKey of [(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The InChIKey is RUHZHDWQVIDJTK-JFOHIDKFSA-N. The full InChI is InChI=1S/C17H24N2O7P2/c1-14(9-10-25-28(23,24)26-27(20,21)22)5-3-6-15(2)13-19-17-8-4-7-16(11-17)12-18/h4,6-9,11,19H,3,5,10,13H2,1-2H3,(H,23,24)(H2,20,21,22)/b14-9+,15-6+.
What are the key properties of [(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
[(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate has a molecular weight of 430.33 g/mol, XLogP of 3.87, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 87450190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).