(1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate

C13H15N2O2+ — CID 3054525

IUPAC(1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate
SMILESCNC(=O)Oc1cccc2ccc(C)[n+](C)c12
InChIInChI=1S/C13H14N2O2/c1-9-7-8-10-5-4-6-11(12(10)15(9)3)17-13(16)14-2/h4-8H,1-3H3/p+1
InChIKeySNWVGXUFRQDQFI-UHFFFAOYSA-O
MW231.28 g/mol
LogP1.69
Rot. Bonds1

About (1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate

(1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate (PubChem CID 3054525) has the molecular formula C13H15N2O2+ and a molecular weight of 231.28 g/mol. Its IUPAC name is (1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate.

Molecular Properties

Compound Name(1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate
PubChem CID3054525
Molecular FormulaC13H15N2O2+
Molecular Weight231.28 g/mol
Exact Mass231.11
IUPAC Name(1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate
SMILESCNC(=O)Oc1cccc2ccc(C)[n+](C)c12
InChIInChI=1S/C13H14N2O2/c1-9-7-8-10-5-4-6-11(12(10)15(9)3)17-13(16)14-2/h4-8H,1-3H3/p+1
InChIKeySNWVGXUFRQDQFI-UHFFFAOYSA-O
XLogP1.69
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate?
The IUPAC name of (1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate (CID 3054525) is (1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate.
What is the SMILES notation for (1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate?
The canonical SMILES for (1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate is CNC(=O)Oc1cccc2ccc(C)[n+](C)c12.
What is the InChIKey of (1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate?
The InChIKey is SNWVGXUFRQDQFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2O2/c1-9-7-8-10-5-4-6-11(12(10)15(9)3)17-13(16)14-2/h4-8H,1-3H3/p+1.
What are the key properties of (1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate?
(1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate has a molecular weight of 231.28 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylquinolin-1-ium-8-yl) N-methylcarbamate is sourced from PubChem (CID 3054525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).