2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride

C21H43ClN2O3P- — CID 162290659

IUPAC2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride
SMILESCCCCCCCCCCCCCCCCN1C=CN(CCP(=O)(O)O)C1.[Cl-]
InChIInChI=1S/C21H43N2O3P.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(21-22)19-20-27(24,25)26;/h17-18H,2-16,19-21H2,1H3,(H2,24,25,26);1H/p-1
InChIKeyNJBWLQOKGJZBGC-UHFFFAOYSA-M
MW438.01 g/mol
LogP2.70
Rot. Bonds18

About 2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride

2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride (PubChem CID 162290659) has the molecular formula C21H43ClN2O3P- and a molecular weight of 438.01 g/mol. Its IUPAC name is 2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride.

Molecular Properties

Compound Name2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride
PubChem CID162290659
Molecular FormulaC21H43ClN2O3P-
Molecular Weight438.01 g/mol
Exact Mass437.27
IUPAC Name2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride
SMILESCCCCCCCCCCCCCCCCN1C=CN(CCP(=O)(O)O)C1.[Cl-]
InChIInChI=1S/C21H43N2O3P.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(21-22)19-20-27(24,25)26;/h17-18H,2-16,19-21H2,1H3,(H2,24,25,26);1H/p-1
InChIKeyNJBWLQOKGJZBGC-UHFFFAOYSA-M
XLogP2.70
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.01
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578
1-octyl-3-undecyl-2H-imidazole
CID 69389433
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1,3-di(nonyl)-2H-imidazole
CID 69395396
1-hexyl-3-octadecyl-2H-imidazole
CID 68966514
1-decyl-3-ethyl-2H-imidazole
CID 19864130
1-hexyl-3-propyl-2H-imidazole;hydroiodide
CID 173007691
3-hexyl-2H-imidazole-1-carboxylic acid
CID 67960373

Frequently Asked Questions

What is the IUPAC name of 2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride?
The IUPAC name of 2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride (CID 162290659) is 2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride.
What is the SMILES notation for 2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride?
The canonical SMILES for 2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride is CCCCCCCCCCCCCCCCN1C=CN(CCP(=O)(O)O)C1.[Cl-].
What is the InChIKey of 2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride?
The InChIKey is NJBWLQOKGJZBGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H43N2O3P.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(21-22)19-20-27(24,25)26;/h17-18H,2-16,19-21H2,1H3,(H2,24,25,26);1H/p-1.
What are the key properties of 2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride?
2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride has a molecular weight of 438.01 g/mol, XLogP of 2.70, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride is sourced from PubChem (CID 162290659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).