(1-methylquinolin-1-ium-8-yl) acetate iodide

C12H12INO2 — CID 44889476

IUPAC(1-methylquinolin-1-ium-8-yl) acetate iodide
SMILESCC(=O)Oc1cccc2ccc[n+](C)c12.[I-]
InChIInChI=1S/C12H12NO2.HI/c1-9(14)15-11-7-3-5-10-6-4-8-13(2)12(10)11;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeyGIOZQLMYCDSONE-UHFFFAOYSA-M
MW329.14 g/mol
LogP-1.41
Rot. Bonds1

About (1-methylquinolin-1-ium-8-yl) acetate iodide

(1-methylquinolin-1-ium-8-yl) acetate iodide (PubChem CID 44889476) has the molecular formula C12H12INO2 and a molecular weight of 329.14 g/mol. Its IUPAC name is (1-methylquinolin-1-ium-8-yl) acetate iodide.

Molecular Properties

Compound Name(1-methylquinolin-1-ium-8-yl) acetate iodide
PubChem CID44889476
Molecular FormulaC12H12INO2
Molecular Weight329.14 g/mol
Exact Mass328.99
IUPAC Name(1-methylquinolin-1-ium-8-yl) acetate iodide
SMILESCC(=O)Oc1cccc2ccc[n+](C)c12.[I-]
InChIInChI=1S/C12H12NO2.HI/c1-9(14)15-11-7-3-5-10-6-4-8-13(2)12(10)11;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeyGIOZQLMYCDSONE-UHFFFAOYSA-M
XLogP-1.41
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 5-1.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate
CID 138401716
1-methylquinolin-1-ium-8-ol;chloride;hydrate
CID 71430086
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
2,6-diacetyloxybenzoic acid
CID 10007406
[2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide
CID 54612106
(7-hydroxynaphthalen-1-yl) acetate
CID 130034551
(6-methylnaphthalen-1-yl) acetate
CID 14143439
(7-methylnaphthalen-1-yl) acetate
CID 14143437
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
(9-acetyloxyphenazin-1-yl) acetate
CID 611384
[2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate
CID 59317424
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821

Frequently Asked Questions

What is the IUPAC name of (1-methylquinolin-1-ium-8-yl) acetate iodide?
The IUPAC name of (1-methylquinolin-1-ium-8-yl) acetate iodide (CID 44889476) is (1-methylquinolin-1-ium-8-yl) acetate iodide.
What is the SMILES notation for (1-methylquinolin-1-ium-8-yl) acetate iodide?
The canonical SMILES for (1-methylquinolin-1-ium-8-yl) acetate iodide is CC(=O)Oc1cccc2ccc[n+](C)c12.[I-].
What is the InChIKey of (1-methylquinolin-1-ium-8-yl) acetate iodide?
The InChIKey is GIOZQLMYCDSONE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12NO2.HI/c1-9(14)15-11-7-3-5-10-6-4-8-13(2)12(10)11;/h3-8H,1-2H3;1H/q+1;/p-1.
What are the key properties of (1-methylquinolin-1-ium-8-yl) acetate iodide?
(1-methylquinolin-1-ium-8-yl) acetate iodide has a molecular weight of 329.14 g/mol, XLogP of -1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylquinolin-1-ium-8-yl) acetate iodide is sourced from PubChem (CID 44889476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).