2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate

C20H23NO5S — CID 10200351

IUPAC2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate
SMILESCOC(OC)c1ccc2ccccc2[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H16NO2.C7H8O3S/c1-14-11-7-5-4-6-10(11)8-9-12(14)13(15-2)16-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,13H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWGYQMLUHBKRWBU-UHFFFAOYSA-M
MW389.47 g/mol
LogP2.85
Rot. Bonds4

About 2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate

2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate (PubChem CID 10200351) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate
PubChem CID10200351
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate
SMILESCOC(OC)c1ccc2ccccc2[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H16NO2.C7H8O3S/c1-14-11-7-5-4-6-10(11)8-9-12(14)13(15-2)16-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,13H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWGYQMLUHBKRWBU-UHFFFAOYSA-M
XLogP2.85
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate 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

N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 75086790
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate
CID 21233379
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one
CID 44887214
isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate
CID 12694148

Frequently Asked Questions

What is the IUPAC name of 2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate (CID 10200351) is 2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate is COC(OC)c1ccc2ccccc2[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate?
The InChIKey is WGYQMLUHBKRWBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16NO2.C7H8O3S/c1-14-11-7-5-4-6-10(11)8-9-12(14)13(15-2)16-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,13H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate?
2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate has a molecular weight of 389.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 10200351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).