1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium

C17H15Cl2N2O+ — CID 8855117

IUPAC1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium
SMILESC=Cn1c[n+](CCOc2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C17H15Cl2N2O/c1-2-20-12-21(16-6-4-3-5-15(16)20)9-10-22-17-8-7-13(18)11-14(17)19/h2-8,11-12H,1,9-10H2/q+1
InChIKeyGUNWTFNFYSUGTP-UHFFFAOYSA-N
MW334.23 g/mol
LogP4.42
Rot. Bonds5

About 1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium

1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium (PubChem CID 8855117) has the molecular formula C17H15Cl2N2O+ and a molecular weight of 334.23 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium
PubChem CID8855117
Molecular FormulaC17H15Cl2N2O+
Molecular Weight334.23 g/mol
Exact Mass333.06
IUPAC Name1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium
SMILESC=Cn1c[n+](CCOc2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C17H15Cl2N2O/c1-2-20-12-21(16-6-4-3-5-15(16)20)9-10-22-17-8-7-13(18)11-14(17)19/h2-8,11-12H,1,9-10H2/q+1
InChIKeyGUNWTFNFYSUGTP-UHFFFAOYSA-N
XLogP4.42
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 54.42
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

2-[2-(2,4-dichlorophenoxy)ethoxy]aniline
CID 39418958
3-[2-(2,4-dichlorophenoxy)ethyl]-1,3-benzothiazol-2-one
CID 18823322
1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine
CID 7372150
tris[2-(2,4-dichlorophenoxy)ethyl]azanium
CID 2317161
2,4-dichloro-1-(2,2-difluoroethoxy)benzene
CID 57262164
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
ethenyl 2-(2,4-dichlorophenoxy)acetate
CID 11806970
3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075
bis[2-(2,4-dichlorophenoxy)ethyl]-trihydroxy-λ5-phosphane
CID 67683107
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile
CID 82085345
1-(2,4-dichlorophenoxy)-2-phenylpropan-2-ol
CID 62373347
5-chloro-2-[2-(2-chlorophenoxy)ethoxy]benzaldehyde
CID 22684407

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium?
The IUPAC name of 1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium (CID 8855117) is 1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium.
What is the SMILES notation for 1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium?
The canonical SMILES for 1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium is C=Cn1c[n+](CCOc2ccc(Cl)cc2Cl)c2ccccc21.
What is the InChIKey of 1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium?
The InChIKey is GUNWTFNFYSUGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N2O/c1-2-20-12-21(16-6-4-3-5-15(16)20)9-10-22-17-8-7-13(18)11-14(17)19/h2-8,11-12H,1,9-10H2/q+1.
What are the key properties of 1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium?
1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium has a molecular weight of 334.23 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium is sourced from PubChem (CID 8855117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).