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

C15H23N3Na4O6P2 — CID 142463310

IUPACtetrasodium;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCCC(C)=CCn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H27N3O6P2.4Na/c1-12(2)6-5-7-13(3)8-9-18-11-14(16-17-18)10-15(4,25(19,20)21)26(22,23)24;;;;/h6,8,11H,5,7,9-10H2,1-4H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4
InChIKeyZOMIAAFUFNLRMF-UHFFFAOYSA-J
MW495.27 g/mol
LogP-11.93
Rot. Bonds9

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

tetrasodium;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane (PubChem CID 142463310) has the molecular formula C15H23N3Na4O6P2 and a molecular weight of 495.27 g/mol. Its IUPAC name is tetrasodium;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Nametetrasodium;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane
PubChem CID142463310
Molecular FormulaC15H23N3Na4O6P2
Molecular Weight495.27 g/mol
Exact Mass495.07
IUPAC Nametetrasodium;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCCC(C)=CCn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H27N3O6P2.4Na/c1-12(2)6-5-7-13(3)8-9-18-11-14(16-17-18)10-15(4,25(19,20)21)26(22,23)24;;;;/h6,8,11H,5,7,9-10H2,1-4H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4
InChIKeyZOMIAAFUFNLRMF-UHFFFAOYSA-J
XLogP-11.93
TPSA157.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.27
LogP ≤ 5-11.93
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;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of tetrasodium;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane (CID 142463310) is tetrasodium;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for tetrasodium;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for tetrasodium;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane is CC(C)=CCCC(C)=CCn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane?
The InChIKey is ZOMIAAFUFNLRMF-UHFFFAOYSA-J. The full InChI is InChI=1S/C15H27N3O6P2.4Na/c1-12(2)6-5-7-13(3)8-9-18-11-14(16-17-18)10-15(4,25(19,20)21)26(22,23)24;;;;/h6,8,11H,5,7,9-10H2,1-4H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane?
tetrasodium;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane has a molecular weight of 495.27 g/mol, XLogP of -11.93, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[1-[1-(3,7-dimethylocta-2,6-dienyl)triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 142463310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).