2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide

C18H20BrN3O2 — CID 2859118

IUPAC2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cn(N)c3cc(C)c(C)cc32)cc1.[Br-]
InChIInChI=1S/C18H20N3O2.BrH/c1-12-8-16-17(9-13(12)2)21(19)11-20(16)10-18(22)14-4-6-15(23-3)7-5-14;/h4-9,11H,10,19H2,1-3H3;1H/q+1;/p-1
InChIKeyLLAPWBOWIZCDHT-UHFFFAOYSA-M
MW390.28 g/mol
LogP-0.85
Rot. Bonds4

About 2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide

2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 2859118) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
PubChem CID2859118
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cn(N)c3cc(C)c(C)cc32)cc1.[Br-]
InChIInChI=1S/C18H20N3O2.BrH/c1-12-8-16-17(9-13(12)2)21(19)11-20(16)10-18(22)14-4-6-15(23-3)7-5-14;/h4-9,11H,10,19H2,1-3H3;1H/q+1;/p-1
InChIKeyLLAPWBOWIZCDHT-UHFFFAOYSA-M
XLogP-0.85
TPSA61.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone
CID 3094228
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
CID 134974761
2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 163327689
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide
CID 164946284
2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 53338454
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 137228570
1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43218862

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide?
The IUPAC name of 2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide (CID 2859118) is 2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide?
The canonical SMILES for 2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2cn(N)c3cc(C)c(C)cc32)cc1.[Br-].
What is the InChIKey of 2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide?
The InChIKey is LLAPWBOWIZCDHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N3O2.BrH/c1-12-8-16-17(9-13(12)2)21(19)11-20(16)10-18(22)14-4-6-15(23-3)7-5-14;/h4-9,11H,10,19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide?
2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 390.28 g/mol, XLogP of -0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5,6-dimethylbenzimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 2859118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).