tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane

C19H29N3Na4O6P2 — CID 71521671

About tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane

tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane (PubChem CID 71521671) has the molecular formula C19H29N3Na4O6P2 and a molecular weight of 549.36 g/mol. Its IUPAC name is tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane.

Molecular Properties

• Compound Name: tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane
• PubChem CID: 71521671
• Molecular Formula: C19H29N3Na4O6P2
• Molecular Weight: 549.36 g/mol
• Exact Mass: 549.11
• IUPAC Name: tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C19H33N3O6P2.4Na/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-22-14-18(20-21-22)13-19(29(23,24)25)30(26,27)28;;;;/h7,9,11,14,19H,5-6,8,10,12-13H2,1-4H3,(H2,23,24,25)(H2,26,27,28);;;;/q;4*+1/p-4/b16-9+,17-11+
• InChIKey: PNPTXKMGBGIPBN-CUVVEUHASA-J
• XLogP: -10.59
• TPSA: 157.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.36
LogP ≤ 5	-10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane?

The IUPAC name of 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) is tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane.

What is the SMILES notation for tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane?

The canonical SMILES for tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane?

The InChIKey is PNPTXKMGBGIPBN-CUVVEUHASA-J. The full InChI is InChI=1S/C19H33N3O6P2.4Na/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-22-14-18(20-21-22)13-19(29(23,24)25)30(26,27)28;;;;/h7,9,11,14,19H,5-6,8,10,12-13H2,1-4H3,(H2,23,24,25)(H2,26,27,28);;;;/q;4*+1/p-4/b16-9+,17-11+;;;;.

What are the key properties of tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane?

tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane has a molecular weight of 549.36 g/mol, XLogP of -10.59, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane is sourced from PubChem (CID 71521671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).