2-(4-methylquinolin-1-ium-1-yl)acetamide

C12H13N2O+ — CID 3277124

IUPAC2-(4-methylquinolin-1-ium-1-yl)acetamide
SMILESCc1cc[n+](CC(N)=O)c2ccccc12
InChIInChI=1S/C12H12N2O/c1-9-6-7-14(8-12(13)15)11-5-3-2-4-10(9)11/h2-7H,8H2,1H3,(H-,13,15)/p+1
InChIKeyHQDNHOOIZXVCBF-UHFFFAOYSA-O
MW201.25 g/mol
LogP0.92
Rot. Bonds2

About 2-(4-methylquinolin-1-ium-1-yl)acetamide

2-(4-methylquinolin-1-ium-1-yl)acetamide (PubChem CID 3277124) has the molecular formula C12H13N2O+ and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-(4-methylquinolin-1-ium-1-yl)acetamide.

Molecular Properties

Compound Name2-(4-methylquinolin-1-ium-1-yl)acetamide
PubChem CID3277124
Molecular FormulaC12H13N2O+
Molecular Weight201.25 g/mol
Exact Mass201.10
IUPAC Name2-(4-methylquinolin-1-ium-1-yl)acetamide
SMILESCc1cc[n+](CC(N)=O)c2ccccc12
InChIInChI=1S/C12H12N2O/c1-9-6-7-14(8-12(13)15)11-5-3-2-4-10(9)11/h2-7H,8H2,1H3,(H-,13,15)/p+1
InChIKeyHQDNHOOIZXVCBF-UHFFFAOYSA-O
XLogP0.92
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-methylquinolin-1-ium-1-yl)acetamide?
The IUPAC name of 2-(4-methylquinolin-1-ium-1-yl)acetamide (CID 3277124) is 2-(4-methylquinolin-1-ium-1-yl)acetamide.
What is the SMILES notation for 2-(4-methylquinolin-1-ium-1-yl)acetamide?
The canonical SMILES for 2-(4-methylquinolin-1-ium-1-yl)acetamide is Cc1cc[n+](CC(N)=O)c2ccccc12.
What is the InChIKey of 2-(4-methylquinolin-1-ium-1-yl)acetamide?
The InChIKey is HQDNHOOIZXVCBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N2O/c1-9-6-7-14(8-12(13)15)11-5-3-2-4-10(9)11/h2-7H,8H2,1H3,(H-,13,15)/p+1.
What are the key properties of 2-(4-methylquinolin-1-ium-1-yl)acetamide?
2-(4-methylquinolin-1-ium-1-yl)acetamide has a molecular weight of 201.25 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylquinolin-1-ium-1-yl)acetamide is sourced from PubChem (CID 3277124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).