[(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

C15H27N3O7P2 — CID 23727679

IUPAC[(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCC(N=[N+]=[N-])/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C15H27N3O7P2/c1-12(2)8-9-15(17-18-16)14(4)7-5-6-13(3)10-11-24-27(22,23)25-26(19,20)21/h7-8,10,15H,5-6,9,11H2,1-4H3,(H,22,23)(H2,19,20,21)/b13-10+,14-7+
InChIKeyXRWSGNSZXQPGGZ-KIYZNAMYSA-N
MW423.34 g/mol
LogP4.92
Rot. Bonds12

About [(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

[(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (PubChem CID 23727679) has the molecular formula C15H27N3O7P2 and a molecular weight of 423.34 g/mol. Its IUPAC name is [(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
PubChem CID23727679
Molecular FormulaC15H27N3O7P2
Molecular Weight423.34 g/mol
Exact Mass423.13
IUPAC Name[(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCC(N=[N+]=[N-])/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C15H27N3O7P2/c1-12(2)8-9-15(17-18-16)14(4)7-5-6-13(3)10-11-24-27(22,23)25-26(19,20)21/h7-8,10,15H,5-6,9,11H2,1-4H3,(H,22,23)(H2,19,20,21)/b13-10+,14-7+
InChIKeyXRWSGNSZXQPGGZ-KIYZNAMYSA-N
XLogP4.92
TPSA162.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714
[(2E,6Z,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] phosphono hydrogen phosphate
CID 11285785
[(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
phosphono [(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-undecaenyl] hydrogen phosphate
CID 5280700
3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl phosphono hydrogen phosphate
CID 57250072
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphono hydrogen phosphate
CID 5462210
azane;phosphono [(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 174684808
azane;phosphono [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 71299734
3-methylhex-2-enyl phosphono hydrogen phosphate
CID 54044887
(1-azido-3,7,11-trimethyldodeca-2,6,10-trienyl) phosphono hydrogen phosphate
CID 90869613

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (CID 23727679) is [(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is CC(C)=CCC(N=[N+]=[N-])/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The InChIKey is XRWSGNSZXQPGGZ-KIYZNAMYSA-N. The full InChI is InChI=1S/C15H27N3O7P2/c1-12(2)8-9-15(17-18-16)14(4)7-5-6-13(3)10-11-24-27(22,23)25-26(19,20)21/h7-8,10,15H,5-6,9,11H2,1-4H3,(H,22,23)(H2,19,20,21)/b13-10+,14-7+.
What are the key properties of [(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
[(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate has a molecular weight of 423.34 g/mol, XLogP of 4.92, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-8-azido-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 23727679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).