[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid

C19H39N2O6P2+ — CID 71624437

IUPAC[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid
SMILESCCCCCCCCCCCCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C19H38N2O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21(18-20)17-19(28(22,23)24)29(25,26)27/h15-16,18-19H,2-14,17H2,1H3,(H3-,22,23,24,25,26,27)/p+1
InChIKeyVSVVUYXDOLISQX-UHFFFAOYSA-O
MW453.48 g/mol
LogP4.16
Rot. Bonds17

About [1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid

[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid (PubChem CID 71624437) has the molecular formula C19H39N2O6P2+ and a molecular weight of 453.48 g/mol. Its IUPAC name is [1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid
PubChem CID71624437
Molecular FormulaC19H39N2O6P2+
Molecular Weight453.48 g/mol
Exact Mass453.23
IUPAC Name[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid
SMILESCCCCCCCCCCCCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C19H38N2O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21(18-20)17-19(28(22,23)24)29(25,26)27/h15-16,18-19H,2-14,17H2,1H3,(H3-,22,23,24,25,26,27)/p+1
InChIKeyVSVVUYXDOLISQX-UHFFFAOYSA-O
XLogP4.16
TPSA123.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.16
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

[2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 71624439
[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-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-propyl-3-undecylimidazol-1-ium
CID 87807956

Frequently Asked Questions

What is the IUPAC name of [1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid?
The IUPAC name of [1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid (CID 71624437) is [1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid.
What is the SMILES notation for [1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid?
The canonical SMILES for [1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid is CCCCCCCCCCCCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid?
The InChIKey is VSVVUYXDOLISQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H38N2O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21(18-20)17-19(28(22,23)24)29(25,26)27/h15-16,18-19H,2-14,17H2,1H3,(H3-,22,23,24,25,26,27)/p+1.
What are the key properties of [1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid?
[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid has a molecular weight of 453.48 g/mol, XLogP of 4.16, 17 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid is sourced from PubChem (CID 71624437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).