2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate

C14H29NO7P2 — CID 5473005

IUPAC2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CCN(C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C14H29NO7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9H,5-6,8,10-12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+
InChIKeyUJQJOPPVQKRHHI-NTEUORMPSA-N
MW385.33 g/mol
LogP3.23
Rot. Bonds12

About 2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate

2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate (PubChem CID 5473005) has the molecular formula C14H29NO7P2 and a molecular weight of 385.33 g/mol. Its IUPAC name is 2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate
PubChem CID5473005
Molecular FormulaC14H29NO7P2
Molecular Weight385.33 g/mol
Exact Mass385.14
IUPAC Name2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CCN(C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C14H29NO7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9H,5-6,8,10-12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+
InChIKeyUJQJOPPVQKRHHI-NTEUORMPSA-N
XLogP3.23
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958
[(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate
CID 102509629

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate?
The IUPAC name of 2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate (CID 5473005) is 2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate.
What is the SMILES notation for 2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate?
The canonical SMILES for 2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate is CC(C)=CCC/C(C)=C/CCN(C)CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate?
The InChIKey is UJQJOPPVQKRHHI-NTEUORMPSA-N. The full InChI is InChI=1S/C14H29NO7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9H,5-6,8,10-12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+.
What are the key properties of 2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate?
2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate has a molecular weight of 385.33 g/mol, XLogP of 3.23, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]ethyl phosphono hydrogen phosphate is sourced from PubChem (CID 5473005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).