azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

C20H39N3O7P2 — CID 23643215

IUPACazane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)c1ccccc1.N.N.N
InChIInChI=1S/C20H30O7P2.3H3N/c1-17(2)9-7-10-18(3)11-8-14-20(19-12-5-4-6-13-19)15-16-26-29(24,25)27-28(21,22)23;;;/h4-6,9,11-13,15H,7-8,10,14,16H2,1-3H3,(H,24,25)(H2,21,22,23);3*1H3/b18-11+,20-15-;;;
InChIKeyXIQKBRFUSZATRI-CWHBNEGFSA-N
MW495.49 g/mol
LogP6.26
Rot. Bonds12

About azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (PubChem CID 23643215) has the molecular formula C20H39N3O7P2 and a molecular weight of 495.49 g/mol. Its IUPAC name is azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Nameazane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
PubChem CID23643215
Molecular FormulaC20H39N3O7P2
Molecular Weight495.49 g/mol
Exact Mass495.23
IUPAC Nameazane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)c1ccccc1.N.N.N
InChIInChI=1S/C20H30O7P2.3H3N/c1-17(2)9-7-10-18(3)11-8-14-20(19-12-5-4-6-13-19)15-16-26-29(24,25)27-28(21,22)23;;;/h4-6,9,11-13,15H,7-8,10,14,16H2,1-3H3,(H,24,25)(H2,21,22,23);3*1H3/b18-11+,20-15-;;;
InChIKeyXIQKBRFUSZATRI-CWHBNEGFSA-N
XLogP6.26
TPSA218.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500495.49
LogP ≤ 56.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

azane;[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643116
[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643117
azane;phosphono [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 71299734
azane;phosphono [(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 174684808
[(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
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714
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
[(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,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
phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
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

Frequently Asked Questions

What is the IUPAC name of azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The IUPAC name of azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (CID 23643215) is azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.
What is the SMILES notation for azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The canonical SMILES for azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)c1ccccc1.N.N.N.
What is the InChIKey of azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The InChIKey is XIQKBRFUSZATRI-CWHBNEGFSA-N. The full InChI is InChI=1S/C20H30O7P2.3H3N/c1-17(2)9-7-10-18(3)11-8-14-20(19-12-5-4-6-13-19)15-16-26-29(24,25)27-28(21,22)23;;;/h4-6,9,11-13,15H,7-8,10,14,16H2,1-3H3,(H,24,25)(H2,21,22,23);3*1H3/b18-11+,20-15-;;;.
What are the key properties of azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate has a molecular weight of 495.49 g/mol, XLogP of 6.26, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 23643215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).