2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium

C46H52N4O8S2 — CID 161221751

IUPAC2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium
SMILESCOS(=O)(=O)[O-].COS(=O)(=O)[O-].Cc1ccc2c(ccc(C)[n+]2C)c1.Cc1ccc2ccccc2[n+]1C.Cc1ccc2ccccc2n1.Cc1ccc2nc(C)ccc2c1
InChIInChI=1S/C12H14N.C11H11N.C11H12N.C10H9N.2CH4O4S/c1-9-4-7-12-11(8-9)6-5-10(2)13(12)3;1-8-3-6-11-10(7-8)5-4-9(2)12-11;1-9-7-8-10-5-3-4-6-11(10)12(9)2;1-8-6-7-9-4-2-3-5-10(9)11-8;2*1-5-6(2,3)4/h4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;2-7H,1H3;2*1H3,(H,2,3,4)/q+1;;+1;;;/p-2
InChIKeyGQEDWASJLZPZQU-UHFFFAOYSA-L
MW853.08 g/mol
LogP7.83
Rot. Bonds2

About 2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium

2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium (PubChem CID 161221751) has the molecular formula C46H52N4O8S2 and a molecular weight of 853.08 g/mol. Its IUPAC name is 2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium.

Molecular Properties

Compound Name2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium
PubChem CID161221751
Molecular FormulaC46H52N4O8S2
Molecular Weight853.08 g/mol
Exact Mass852.32
IUPAC Name2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium
SMILESCOS(=O)(=O)[O-].COS(=O)(=O)[O-].Cc1ccc2c(ccc(C)[n+]2C)c1.Cc1ccc2ccccc2[n+]1C.Cc1ccc2ccccc2n1.Cc1ccc2nc(C)ccc2c1
InChIInChI=1S/C12H14N.C11H11N.C11H12N.C10H9N.2CH4O4S/c1-9-4-7-12-11(8-9)6-5-10(2)13(12)3;1-8-3-6-11-10(7-8)5-4-9(2)12-11;1-9-7-8-10-5-3-4-6-11(10)12(9)2;1-8-6-7-9-4-2-3-5-10(9)11-8;2*1-5-6(2,3)4/h4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;2-7H,1H3;2*1H3,(H,2,3,4)/q+1;;+1;;;/p-2
InChIKeyGQEDWASJLZPZQU-UHFFFAOYSA-L
XLogP7.83
TPSA166.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.08
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium with MolForge

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

Launch Full Analysis

Related Compounds

2,10-dimethylacridin-10-ium
CID 25896
1,2,7-trimethylquinolin-1-ium
CID 134103157
6-methyl-2-methylsulfonylquinoline
CID 138563727
2-methylquinoline;naphthalene;hydrochloride
CID 175029103
ethane;methane;2-methylquinoline
CID 144748871
6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate
CID 177370437
2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate
CID 10200351
2-(benzenesulfonyl)-6-methylquinoline
CID 146164506
2-methylisoquinolin-2-ium;methyl sulfate
CID 14342264
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate
CID 134100967
dihydroxy(oxo)phosphanium;2-methylquinoline
CID 174867800
7-methyl-3-(1-methylquinolin-1-ium-2-yl)quinoline
CID 58695134

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium?
The IUPAC name of 2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium (CID 161221751) is 2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium.
What is the SMILES notation for 2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium?
The canonical SMILES for 2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium is COS(=O)(=O)[O-].COS(=O)(=O)[O-].Cc1ccc2c(ccc(C)[n+]2C)c1.Cc1ccc2ccccc2[n+]1C.Cc1ccc2ccccc2n1.Cc1ccc2nc(C)ccc2c1.
What is the InChIKey of 2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium?
The InChIKey is GQEDWASJLZPZQU-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14N.C11H11N.C11H12N.C10H9N.2CH4O4S/c1-9-4-7-12-11(8-9)6-5-10(2)13(12)3;1-8-3-6-11-10(7-8)5-4-9(2)12-11;1-9-7-8-10-5-3-4-6-11(10)12(9)2;1-8-6-7-9-4-2-3-5-10(9)11-8;2*1-5-6(2,3)4/h4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;2-7H,1H3;2*1H3,(H,2,3,4)/q+1;;+1;;;/p-2.
What are the key properties of 2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium?
2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium has a molecular weight of 853.08 g/mol, XLogP of 7.83, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium is sourced from PubChem (CID 161221751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).