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

C16H23N3O8P2 — CID 102395906

IUPAC[(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)COc1cccc(N=[N+]=[N-])c1
InChIInChI=1S/C16H23N3O8P2/c1-13(9-10-26-29(23,24)27-28(20,21)22)5-3-6-14(2)12-25-16-8-4-7-15(11-16)18-19-17/h4,6-9,11H,3,5,10,12H2,1-2H3,(H,23,24)(H2,20,21,22)/b13-9+,14-6+
InChIKeyOCHILLNONNMDQC-WSPXSRFVSA-N
MW447.32 g/mol
LogP4.91
Rot. Bonds12

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

[(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate (PubChem CID 102395906) has the molecular formula C16H23N3O8P2 and a molecular weight of 447.32 g/mol. Its IUPAC name is [(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
PubChem CID102395906
Molecular FormulaC16H23N3O8P2
Molecular Weight447.32 g/mol
Exact Mass447.10
IUPAC Name[(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)COc1cccc(N=[N+]=[N-])c1
InChIInChI=1S/C16H23N3O8P2/c1-13(9-10-26-29(23,24)27-28(20,21)22)5-3-6-14(2)12-25-16-8-4-7-15(11-16)18-19-17/h4,6-9,11H,3,5,10,12H2,1-2H3,(H,23,24)(H2,20,21,22)/b13-9+,14-6+
InChIKeyOCHILLNONNMDQC-WSPXSRFVSA-N
XLogP4.91
TPSA171.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', '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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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate (CID 102395906) is [(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)COc1cccc(N=[N+]=[N-])c1.
What is the InChIKey of [(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The InChIKey is OCHILLNONNMDQC-WSPXSRFVSA-N. The full InChI is InChI=1S/C16H23N3O8P2/c1-13(9-10-26-29(23,24)27-28(20,21)22)5-3-6-14(2)12-25-16-8-4-7-15(11-16)18-19-17/h4,6-9,11H,3,5,10,12H2,1-2H3,(H,23,24)(H2,20,21,22)/b13-9+,14-6+.
What are the key properties of [(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
[(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate has a molecular weight of 447.32 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-8-(3-azidophenoxy)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 102395906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).