2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate

C21H22F6N3O3P — CID 16752873

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate
SMILESCOc1ccccc1/N=C/c1ccc(C(=O)OCCn2cc[n+](C)c2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C21H22N3O3.F6P/c1-23-11-12-24(16-23)13-14-27-21(25)18-9-7-17(8-10-18)15-22-19-5-3-4-6-20(19)26-2;1-7(2,3,4,5)6/h3-12,15-16H,13-14H2,1-2H3;/q+1;-1/b22-15+;
InChIKeyORCYBLHIYAHBFM-WXXHTBLMSA-N
MW509.39 g/mol
LogP6.31
Rot. Bonds7

About 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate

2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate (PubChem CID 16752873) has the molecular formula C21H22F6N3O3P and a molecular weight of 509.39 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate
PubChem CID16752873
Molecular FormulaC21H22F6N3O3P
Molecular Weight509.39 g/mol
Exact Mass509.13
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate
SMILESCOc1ccccc1/N=C/c1ccc(C(=O)OCCn2cc[n+](C)c2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C21H22N3O3.F6P/c1-23-11-12-24(16-23)13-14-27-21(25)18-9-7-17(8-10-18)15-22-19-5-3-4-6-20(19)26-2;1-7(2,3,4,5)6/h3-12,15-16H,13-14H2,1-2H3;/q+1;-1/b22-15+;
InChIKeyORCYBLHIYAHBFM-WXXHTBLMSA-N
XLogP6.31
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate (CID 16752873) is 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate is COc1ccccc1/N=C/c1ccc(C(=O)OCCn2cc[n+](C)c2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate?
The InChIKey is ORCYBLHIYAHBFM-WXXHTBLMSA-N. The full InChI is InChI=1S/C21H22N3O3.F6P/c1-23-11-12-24(16-23)13-14-27-21(25)18-9-7-17(8-10-18)15-22-19-5-3-4-6-20(19)26-2;1-7(2,3,4,5)6/h3-12,15-16H,13-14H2,1-2H3;/q+1;-1/b22-15+;.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate?
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate has a molecular weight of 509.39 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate is sourced from PubChem (CID 16752873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).