tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane

C15H23N3Na4O6P2 — CID 132581466

IUPACtetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCC/C(C)=C\CCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H27N3O6P2.4Na/c1-12(2)6-4-7-13(3)8-5-9-18-11-14(16-17-18)10-15(25(19,20)21)26(22,23)24;;;;/h6,8,11,15H,4-5,7,9-10H2,1-3H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b13-8-;;;;
InChIKeyDTOZLXJMIAVMAQ-DNFNZZLOSA-J
MW495.27 g/mol
LogP-11.93
Rot. Bonds10

About tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane

tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane (PubChem CID 132581466) has the molecular formula C15H23N3Na4O6P2 and a molecular weight of 495.27 g/mol. Its IUPAC name is tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Nametetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
PubChem CID132581466
Molecular FormulaC15H23N3Na4O6P2
Molecular Weight495.27 g/mol
Exact Mass495.07
IUPAC Nametetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCC/C(C)=C\CCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H27N3O6P2.4Na/c1-12(2)6-4-7-13(3)8-5-9-18-11-14(16-17-18)10-15(25(19,20)21)26(22,23)24;;;;/h6,8,11,15H,4-5,7,9-10H2,1-3H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b13-8-;;;;
InChIKeyDTOZLXJMIAVMAQ-DNFNZZLOSA-J
XLogP-11.93
TPSA157.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
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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Related Compounds

tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane
CID 71521671
[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 176731604
4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole
CID 132581468
[1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid
CID 71521672
2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol
CID 172638126
tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 164629185
[1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane
CID 172637931
[1-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-methylpropan-2-yl]phosphane
CID 142463331
[[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 142463322
[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid
CID 164613574
2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid
CID 155566415
[(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] phosphate
CID 25245635

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane (CID 132581466) is tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane is CC(C)=CCC/C(C)=C\CCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The InChIKey is DTOZLXJMIAVMAQ-DNFNZZLOSA-J. The full InChI is InChI=1S/C15H27N3O6P2.4Na/c1-12(2)6-4-7-13(3)8-5-9-18-11-14(16-17-18)10-15(25(19,20)21)26(22,23)24;;;;/h6,8,11,15H,4-5,7,9-10H2,1-3H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b13-8-;;;;.
What are the key properties of tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane has a molecular weight of 495.27 g/mol, XLogP of -11.93, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 132581466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).