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

C20H33NO7P2 — CID 102400522

IUPAC[(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CNc1ccccc1C(C)(C)C
InChIInChI=1S/C20H33NO7P2/c1-16(13-14-27-30(25,26)28-29(22,23)24)9-8-10-17(2)15-21-19-12-7-6-11-18(19)20(3,4)5/h6-7,10-13,21H,8-9,14-15H2,1-5H3,(H,25,26)(H2,22,23,24)/b16-13+,17-10+
InChIKeyPRBJODKZULCWME-DQKQXWASSA-N
MW461.43 g/mol
LogP5.30
Rot. Bonds11

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

[(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate (PubChem CID 102400522) has the molecular formula C20H33NO7P2 and a molecular weight of 461.43 g/mol. Its IUPAC name is [(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
PubChem CID102400522
Molecular FormulaC20H33NO7P2
Molecular Weight461.43 g/mol
Exact Mass461.17
IUPAC Name[(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CNc1ccccc1C(C)(C)C
InChIInChI=1S/C20H33NO7P2/c1-16(13-14-27-30(25,26)28-29(22,23)24)9-8-10-17(2)15-21-19-12-7-6-11-18(19)20(3,4)5/h6-7,10-13,21H,8-9,14-15H2,1-5H3,(H,25,26)(H2,22,23,24)/b16-13+,17-10+
InChIKeyPRBJODKZULCWME-DQKQXWASSA-N
XLogP5.30
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

[8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 173081827
[(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate
CID 102400525
azane;[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643116
[(2E,6E)-8-(3-cyanoanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 87450190
[(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
[(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,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
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
[(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 123132253
[(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 10347039
azane;phosphono [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 71299734

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate (CID 102400522) is [(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CNc1ccccc1C(C)(C)C.
What is the InChIKey of [(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The InChIKey is PRBJODKZULCWME-DQKQXWASSA-N. The full InChI is InChI=1S/C20H33NO7P2/c1-16(13-14-27-30(25,26)28-29(22,23)24)9-8-10-17(2)15-21-19-12-7-6-11-18(19)20(3,4)5/h6-7,10-13,21H,8-9,14-15H2,1-5H3,(H,25,26)(H2,22,23,24)/b16-13+,17-10+.
What are the key properties of [(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
[(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate has a molecular weight of 461.43 g/mol, XLogP of 5.30, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 102400522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).