4-methoxy-1,2-dimethylquinolin-1-ium iodide

C12H14INO — CID 18006525

IUPAC4-methoxy-1,2-dimethylquinolin-1-ium iodide
SMILESCOc1cc(C)[n+](C)c2ccccc12.[I-]
InChIInChI=1S/C12H14NO.HI/c1-9-8-12(14-3)10-6-4-5-7-11(10)13(9)2;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyIERQLDHEEMCFCO-UHFFFAOYSA-M
MW315.15 g/mol
LogP-1.01
Rot. Bonds1

About 4-methoxy-1,2-dimethylquinolin-1-ium iodide

4-methoxy-1,2-dimethylquinolin-1-ium iodide (PubChem CID 18006525) has the molecular formula C12H14INO and a molecular weight of 315.15 g/mol. Its IUPAC name is 4-methoxy-1,2-dimethylquinolin-1-ium iodide.

Molecular Properties

Compound Name4-methoxy-1,2-dimethylquinolin-1-ium iodide
PubChem CID18006525
Molecular FormulaC12H14INO
Molecular Weight315.15 g/mol
Exact Mass315.01
IUPAC Name4-methoxy-1,2-dimethylquinolin-1-ium iodide
SMILESCOc1cc(C)[n+](C)c2ccccc12.[I-]
InChIInChI=1S/C12H14NO.HI/c1-9-8-12(14-3)10-6-4-5-7-11(10)13(9)2;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyIERQLDHEEMCFCO-UHFFFAOYSA-M
XLogP-1.01
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,2-dimethylquinolin-1-ium iodide?
The IUPAC name of 4-methoxy-1,2-dimethylquinolin-1-ium iodide (CID 18006525) is 4-methoxy-1,2-dimethylquinolin-1-ium iodide.
What is the SMILES notation for 4-methoxy-1,2-dimethylquinolin-1-ium iodide?
The canonical SMILES for 4-methoxy-1,2-dimethylquinolin-1-ium iodide is COc1cc(C)[n+](C)c2ccccc12.[I-].
What is the InChIKey of 4-methoxy-1,2-dimethylquinolin-1-ium iodide?
The InChIKey is IERQLDHEEMCFCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14NO.HI/c1-9-8-12(14-3)10-6-4-5-7-11(10)13(9)2;/h4-8H,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-methoxy-1,2-dimethylquinolin-1-ium iodide?
4-methoxy-1,2-dimethylquinolin-1-ium iodide has a molecular weight of 315.15 g/mol, XLogP of -1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,2-dimethylquinolin-1-ium iodide is sourced from PubChem (CID 18006525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).