[2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid

C20H41N2O6P2+ — CID 71624439

IUPAC[2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C20H40N2O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(29(23,24)25)30(26,27)28/h16-17,19-20H,2-15,18H2,1H3,(H3-,23,24,25,26,27,28)/p+1
InChIKeyVYLDLVZXAPQHHS-UHFFFAOYSA-O
MW467.50 g/mol
LogP4.55
Rot. Bonds18

About [2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid

[2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 71624439) has the molecular formula C20H41N2O6P2+ and a molecular weight of 467.50 g/mol. Its IUPAC name is [2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID71624439
Molecular FormulaC20H41N2O6P2+
Molecular Weight467.50 g/mol
Exact Mass467.24
IUPAC Name[2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C20H40N2O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(29(23,24)25)30(26,27)28/h16-17,19-20H,2-15,18H2,1H3,(H3-,23,24,25,26,27,28)/p+1
InChIKeyVYLDLVZXAPQHHS-UHFFFAOYSA-O
XLogP4.55
TPSA123.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid
CID 71624437
[2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 137349403
1-(3-decylimidazol-1-ium-1-yl)hexan-2-ol
CID 101409300
3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide
CID 87318987
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-propyl-3-undecylimidazol-1-ium
CID 87807956

Frequently Asked Questions

What is the IUPAC name of [2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid (CID 71624439) is [2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid is CCCCCCCCCCCCCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is VYLDLVZXAPQHHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H40N2O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(29(23,24)25)30(26,27)28/h16-17,19-20H,2-15,18H2,1H3,(H3-,23,24,25,26,27,28)/p+1.
What are the key properties of [2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid?
[2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 467.50 g/mol, XLogP of 4.55, 18 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 71624439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).