1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate

C14H16BF4IN2O — CID 139217860

IUPAC1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate
SMILESC=C(OCCn1cc[n+](C)c1)c1cccc(I)c1.F[B-](F)(F)F
InChIInChI=1S/C14H16IN2O.BF4/c1-12(13-4-3-5-14(15)10-13)18-9-8-17-7-6-16(2)11-17;2-1(3,4)5/h3-7,10-11H,1,8-9H2,2H3;/q+1;-1
InChIKeyQHFZGPYWHOIRGR-UHFFFAOYSA-N
MW442.00 g/mol
LogP3.90
Rot. Bonds5

About 1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate

1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate (PubChem CID 139217860) has the molecular formula C14H16BF4IN2O and a molecular weight of 442.00 g/mol. Its IUPAC name is 1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate
PubChem CID139217860
Molecular FormulaC14H16BF4IN2O
Molecular Weight442.00 g/mol
Exact Mass442.03
IUPAC Name1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate
SMILESC=C(OCCn1cc[n+](C)c1)c1cccc(I)c1.F[B-](F)(F)F
InChIInChI=1S/C14H16IN2O.BF4/c1-12(13-4-3-5-14(15)10-13)18-9-8-17-7-6-16(2)11-17;2-1(3,4)5/h3-7,10-11H,1,8-9H2,2H3;/q+1;-1
InChIKeyQHFZGPYWHOIRGR-UHFFFAOYSA-N
XLogP3.90
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate
CID 127029511
1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium
CID 139217839
2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
CID 154725832
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate
CID 54578965
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate
CID 56649855
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate
CID 16752873
2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate
CID 139254848
2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate
CID 54578968
1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate
CID 139217846
1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium
CID 122452434
1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione
CID 2850310
3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole
CID 122381062

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate?
The IUPAC name of 1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate (CID 139217860) is 1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate.
What is the SMILES notation for 1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate?
The canonical SMILES for 1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate is C=C(OCCn1cc[n+](C)c1)c1cccc(I)c1.F[B-](F)(F)F.
What is the InChIKey of 1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate?
The InChIKey is QHFZGPYWHOIRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN2O.BF4/c1-12(13-4-3-5-14(15)10-13)18-9-8-17-7-6-16(2)11-17;2-1(3,4)5/h3-7,10-11H,1,8-9H2,2H3;/q+1;-1.
What are the key properties of 1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate?
1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate has a molecular weight of 442.00 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate is sourced from PubChem (CID 139217860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).