2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide

C13H16N3O+ — CID 8854832

IUPAC2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide
SMILESC=Cn1c[n+](CC(=O)N(C)C)c2ccccc21
InChIInChI=1S/C13H16N3O/c1-4-15-10-16(9-13(17)14(2)3)12-8-6-5-7-11(12)15/h4-8,10H,1,9H2,2-3H3/q+1
InChIKeyQTGFWVLJOLTPPH-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.12
Rot. Bonds3

About 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide

2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide (PubChem CID 8854832) has the molecular formula C13H16N3O+ and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide
PubChem CID8854832
Molecular FormulaC13H16N3O+
Molecular Weight230.29 g/mol
Exact Mass230.13
IUPAC Name2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide
SMILESC=Cn1c[n+](CC(=O)N(C)C)c2ccccc21
InChIInChI=1S/C13H16N3O/c1-4-15-10-16(9-13(17)14(2)3)12-8-6-5-7-11(12)15/h4-8,10H,1,9H2,2-3H3/q+1
InChIKeyQTGFWVLJOLTPPH-UHFFFAOYSA-N
XLogP1.12
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide?
The IUPAC name of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide (CID 8854832) is 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide?
The canonical SMILES for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide is C=Cn1c[n+](CC(=O)N(C)C)c2ccccc21.
What is the InChIKey of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide?
The InChIKey is QTGFWVLJOLTPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3O/c1-4-15-10-16(9-13(17)14(2)3)12-8-6-5-7-11(12)15/h4-8,10H,1,9H2,2-3H3/q+1.
What are the key properties of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide?
2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide has a molecular weight of 230.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N,N-dimethylacetamide is sourced from PubChem (CID 8854832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).