3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide

C16H19Cl3IN3O2 — CID 171379262

IUPAC3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C16H19Cl3N3O2.HI/c1-3-4-21(16(23)22-6-5-20(2)11-22)7-8-24-15-13(18)9-12(17)10-14(15)19;/h5-6,9-11H,3-4,7-8H2,1-2H3;1H/q+1;/p-1
InChIKeyGSCQJNKZRWCFJW-UHFFFAOYSA-M
MW518.61 g/mol
LogP1.04
Rot. Bonds6

About 3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide

3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide (PubChem CID 171379262) has the molecular formula C16H19Cl3IN3O2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide.

Molecular Properties

Compound Name3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide
PubChem CID171379262
Molecular FormulaC16H19Cl3IN3O2
Molecular Weight518.61 g/mol
Exact Mass516.96
IUPAC Name3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C16H19Cl3N3O2.HI/c1-3-4-21(16(23)22-6-5-20(2)11-22)7-8-24-15-13(18)9-12(17)10-14(15)19;/h5-6,9-11H,3-4,7-8H2,1-2H3;1H/q+1;/p-1
InChIKeyGSCQJNKZRWCFJW-UHFFFAOYSA-M
XLogP1.04
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide?
The IUPAC name of 3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide (CID 171379262) is 3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide.
What is the SMILES notation for 3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide?
The canonical SMILES for 3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide is CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1cc[n+](C)c1.[I-].
What is the InChIKey of 3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide?
The InChIKey is GSCQJNKZRWCFJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19Cl3N3O2.HI/c1-3-4-21(16(23)22-6-5-20(2)11-22)7-8-24-15-13(18)9-12(17)10-14(15)19;/h5-6,9-11H,3-4,7-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide?
3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide has a molecular weight of 518.61 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide is sourced from PubChem (CID 171379262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).