2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone

C20H19N2O+ — CID 139736490

IUPAC2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
SMILESCc1cccc(-c2cncc[n+]2CC(=O)c2ccccc2)c1C
InChIInChI=1S/C20H19N2O/c1-15-7-6-10-18(16(15)2)19-13-21-11-12-22(19)14-20(23)17-8-4-3-5-9-17/h3-13H,14H2,1-2H3/q+1
InChIKeyKIESUMFSINRUQP-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.54
Rot. Bonds4

About 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone

2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone (PubChem CID 139736490) has the molecular formula C20H19N2O+ and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
PubChem CID139736490
Molecular FormulaC20H19N2O+
Molecular Weight303.38 g/mol
Exact Mass303.15
IUPAC Name2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
SMILESCc1cccc(-c2cncc[n+]2CC(=O)c2ccccc2)c1C
InChIInChI=1S/C20H19N2O/c1-15-7-6-10-18(16(15)2)19-13-21-11-12-22(19)14-20(23)17-8-4-3-5-9-17/h3-13H,14H2,1-2H3/q+1
InChIKeyKIESUMFSINRUQP-UHFFFAOYSA-N
XLogP3.54
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.54
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-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone (CID 139736490) is 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone is Cc1cccc(-c2cncc[n+]2CC(=O)c2ccccc2)c1C.
What is the InChIKey of 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is KIESUMFSINRUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2O/c1-15-7-6-10-18(16(15)2)19-13-21-11-12-22(19)14-20(23)17-8-4-3-5-9-17/h3-13H,14H2,1-2H3/q+1.
What are the key properties of 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 303.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 139736490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).