1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium

C17H16BrN2O+ — CID 8855115

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium
SMILESC=Cn1c[n+](CCOc2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C17H16BrN2O/c1-2-19-13-20(17-9-4-3-8-16(17)19)10-11-21-15-7-5-6-14(18)12-15/h2-9,12-13H,1,10-11H2/q+1
InChIKeyCGRFDQHUAJFNDH-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.87
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium

1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium (PubChem CID 8855115) has the molecular formula C17H16BrN2O+ and a molecular weight of 344.23 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium
PubChem CID8855115
Molecular FormulaC17H16BrN2O+
Molecular Weight344.23 g/mol
Exact Mass343.04
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium
SMILESC=Cn1c[n+](CCOc2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C17H16BrN2O/c1-2-19-13-20(17-9-4-3-8-16(17)19)10-11-21-15-7-5-6-14(18)12-15/h2-9,12-13H,1,10-11H2/q+1
InChIKeyCGRFDQHUAJFNDH-UHFFFAOYSA-N
XLogP3.87
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-3-[2-(4-fluorophenoxy)ethyl]benzimidazol-3-ium
CID 8855104
1-bromo-3-hex-5-enoxybenzene
CID 146004224
3-(3-bromophenoxy)propyl-prop-2-enylazanium
CID 2299596
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 55378562
2-[2-(3-bromophenoxy)ethyl]-1,3-dihydroisoindole
CID 62205043
2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide
CID 8854832
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid
CID 2966083
2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol
CID 102641790
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
N-[2-(3-bromophenoxy)ethoxy]fluoren-9-imine
CID 2111284

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium (CID 8855115) is 1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium is C=Cn1c[n+](CCOc2cccc(Br)c2)c2ccccc21.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium?
The InChIKey is CGRFDQHUAJFNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN2O/c1-2-19-13-20(17-9-4-3-8-16(17)19)10-11-21-15-7-5-6-14(18)12-15/h2-9,12-13H,1,10-11H2/q+1.
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium?
1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium has a molecular weight of 344.23 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium is sourced from PubChem (CID 8855115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).