tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane

C14H20FN3Na4O6P2 — CID 164629185

IUPACtetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCC/C(C)=C/Cn1cc(CC(F)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H24FN3O6P2.4Na/c1-11(2)5-4-6-12(3)7-8-18-10-13(16-17-18)9-14(15,25(19,20)21)26(22,23)24;;;;/h5,7,10H,4,6,8-9H2,1-3H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b12-7+;;;;
InChIKeyIEWDCYQUCJGZKM-BLSNBFPRSA-J
MW499.24 g/mol
LogP-12.02
Rot. Bonds9

About tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane

tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane (PubChem CID 164629185) has the molecular formula C14H20FN3Na4O6P2 and a molecular weight of 499.24 g/mol. Its IUPAC name is tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Nametetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
PubChem CID164629185
Molecular FormulaC14H20FN3Na4O6P2
Molecular Weight499.24 g/mol
Exact Mass499.04
IUPAC Nametetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCC/C(C)=C/Cn1cc(CC(F)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H24FN3O6P2.4Na/c1-11(2)5-4-6-12(3)7-8-18-10-13(16-17-18)9-14(15,25(19,20)21)26(22,23)24;;;;/h5,7,10H,4,6,8-9H2,1-3H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b12-7+;;;;
InChIKeyIEWDCYQUCJGZKM-BLSNBFPRSA-J
XLogP-12.02
TPSA157.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.24
LogP ≤ 5-12.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane (CID 164629185) is tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane is CC(C)=CCC/C(C)=C/Cn1cc(CC(F)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The InChIKey is IEWDCYQUCJGZKM-BLSNBFPRSA-J. The full InChI is InChI=1S/C14H24FN3O6P2.4Na/c1-11(2)5-4-6-12(3)7-8-18-10-13(16-17-18)9-14(15,25(19,20)21)26(22,23)24;;;;/h5,7,10H,4,6,8-9H2,1-3H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b12-7+;;;;.
What are the key properties of tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane has a molecular weight of 499.24 g/mol, XLogP of -12.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 164629185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).