2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate

C14H18F6N3O2P — CID 139076706

IUPAC2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate
SMILESCOc1cc(/C=N/CCn2cc[n+](C)c2)ccc1O.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C14H17N3O2.F6P/c1-16-7-8-17(11-16)6-5-15-10-12-3-4-13(18)14(9-12)19-2;1-7(2,3,4,5)6/h3-4,7-11H,5-6H2,1-2H3;/q;-1/p+1
InChIKeyMVCOWICMDKCMNJ-UHFFFAOYSA-O
MW405.28 g/mol
LogP4.53
Rot. Bonds5

About 2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate

2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate (PubChem CID 139076706) has the molecular formula C14H18F6N3O2P and a molecular weight of 405.28 g/mol. Its IUPAC name is 2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate.

Molecular Properties

Compound Name2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate
PubChem CID139076706
Molecular FormulaC14H18F6N3O2P
Molecular Weight405.28 g/mol
Exact Mass405.10
IUPAC Name2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate
SMILESCOc1cc(/C=N/CCn2cc[n+](C)c2)ccc1O.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C14H17N3O2.F6P/c1-16-7-8-17(11-16)6-5-15-10-12-3-4-13(18)14(9-12)19-2;1-7(2,3,4,5)6/h3-4,7-11H,5-6H2,1-2H3;/q;-1/p+1
InChIKeyMVCOWICMDKCMNJ-UHFFFAOYSA-O
XLogP4.53
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-[6-[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexyliminomethyl]-2-methoxyphenol
CID 136828234
4-[(4-fluorophenyl)iminomethyl]-2-methoxyphenol
CID 693204
N-[2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]ethyl]benzamide
CID 3365484
[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-trimethylazanium iodide
CID 135534535
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260
2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 14260711
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid
CID 170554767
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
2-methoxy-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]phenol
CID 769823
4-[(2,4-dimethylphenyl)iminomethyl]-2-methoxyphenol
CID 693352

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate?
The IUPAC name of 2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate (CID 139076706) is 2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate.
What is the SMILES notation for 2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate?
The canonical SMILES for 2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate is COc1cc(/C=N/CCn2cc[n+](C)c2)ccc1O.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate?
The InChIKey is MVCOWICMDKCMNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O2.F6P/c1-16-7-8-17(11-16)6-5-15-10-12-3-4-13(18)14(9-12)19-2;1-7(2,3,4,5)6/h3-4,7-11H,5-6H2,1-2H3;/q;-1/p+1.
What are the key properties of 2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate?
2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate has a molecular weight of 405.28 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol hexafluorophosphate is sourced from PubChem (CID 139076706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).