1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide

C11H20BrN3O — CID 70391387

IUPAC1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
SMILESCCc1n(N)cc[n+]1CC(=O)C(C)(C)C.[Br-]
InChIInChI=1S/C11H20N3O.BrH/c1-5-10-13(6-7-14(10)12)8-9(15)11(2,3)4;/h6-7H,5,8,12H2,1-4H3;1H/q+1;/p-1
InChIKeyWZCVTRCOICCHLZ-UHFFFAOYSA-M
MW290.20 g/mol
LogP-2.33
Rot. Bonds3

About 1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide

1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide (PubChem CID 70391387) has the molecular formula C11H20BrN3O and a molecular weight of 290.20 g/mol. Its IUPAC name is 1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide.

Molecular Properties

Compound Name1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
PubChem CID70391387
Molecular FormulaC11H20BrN3O
Molecular Weight290.20 g/mol
Exact Mass289.08
IUPAC Name1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
SMILESCCc1n(N)cc[n+]1CC(=O)C(C)(C)C.[Br-]
InChIInChI=1S/C11H20N3O.BrH/c1-5-10-13(6-7-14(10)12)8-9(15)11(2,3)4;/h6-7H,5,8,12H2,1-4H3;1H/q+1;/p-1
InChIKeyWZCVTRCOICCHLZ-UHFFFAOYSA-M
XLogP-2.33
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 5-2.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
The IUPAC name of 1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide (CID 70391387) is 1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide.
What is the SMILES notation for 1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
The canonical SMILES for 1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide is CCc1n(N)cc[n+]1CC(=O)C(C)(C)C.[Br-].
What is the InChIKey of 1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
The InChIKey is WZCVTRCOICCHLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20N3O.BrH/c1-5-10-13(6-7-14(10)12)8-9(15)11(2,3)4;/h6-7H,5,8,12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide has a molecular weight of 290.20 g/mol, XLogP of -2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide is sourced from PubChem (CID 70391387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).