[1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid

C19H33N3O6P2 — CID 71521672

IUPAC[1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1
InChIInChI=1S/C19H33N3O6P2/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)/b16-9+,17-11+
InChIKeyTYZUTYHCEMHWEJ-BTMZFSHUSA-N
MW461.44 g/mol
LogP3.92
Rot. Bonds12

About [1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid

[1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid (PubChem CID 71521672) has the molecular formula C19H33N3O6P2 and a molecular weight of 461.44 g/mol. Its IUPAC name is [1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid
PubChem CID71521672
Molecular FormulaC19H33N3O6P2
Molecular Weight461.44 g/mol
Exact Mass461.18
IUPAC Name[1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1
InChIInChI=1S/C19H33N3O6P2/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)/b16-9+,17-11+
InChIKeyTYZUTYHCEMHWEJ-BTMZFSHUSA-N
XLogP3.92
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.92
H-Bond Donors ≤ 54
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

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
tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 132581466
4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole
CID 132581468
[1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane
CID 172637931
tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 164629185
[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid
CID 164613574
[1-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-methylpropan-2-yl]phosphane
CID 142463331
2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol
CID 172638126
2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid
CID 155566415
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(4-methoxyphenyl)triazole
CID 25258923
4-(2-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 25258924

Frequently Asked Questions

What is the IUPAC name of [1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid?
The IUPAC name of [1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid (CID 71521672) is [1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid.
What is the SMILES notation for [1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid?
The canonical SMILES for [1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1.
What is the InChIKey of [1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid?
The InChIKey is TYZUTYHCEMHWEJ-BTMZFSHUSA-N. The full InChI is InChI=1S/C19H33N3O6P2/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)/b16-9+,17-11+.
What are the key properties of [1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid?
[1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid has a molecular weight of 461.44 g/mol, XLogP of 3.92, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid is sourced from PubChem (CID 71521672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).