2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide

C16H16BrN3O — CID 44656284

IUPAC2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
SMILESC[n+]1c(N)n(CC(=O)c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C16H15N3O.BrH/c1-18-13-9-5-6-10-14(13)19(16(18)17)11-15(20)12-7-3-2-4-8-12;/h2-10,17H,11H2,1H3;1H
InChIKeyAJICQLRYNZLZNT-UHFFFAOYSA-N
MW346.23 g/mol
LogP-1.07
Rot. Bonds3

About 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide

2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide (PubChem CID 44656284) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
PubChem CID44656284
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
SMILESC[n+]1c(N)n(CC(=O)c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C16H15N3O.BrH/c1-18-13-9-5-6-10-14(13)19(16(18)17)11-15(20)12-7-3-2-4-8-12;/h2-10,17H,11H2,1H3;1H
InChIKeyAJICQLRYNZLZNT-UHFFFAOYSA-N
XLogP-1.07
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 5-1.07
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 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide (CID 44656284) is 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide is C[n+]1c(N)n(CC(=O)c2ccccc2)c2ccccc21.[Br-].
What is the InChIKey of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide?
The InChIKey is AJICQLRYNZLZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O.BrH/c1-18-13-9-5-6-10-14(13)19(16(18)17)11-15(20)12-7-3-2-4-8-12;/h2-10,17H,11H2,1H3;1H.
What are the key properties of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide?
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide has a molecular weight of 346.23 g/mol, XLogP of -1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide is sourced from PubChem (CID 44656284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).