6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate

C18H18ClNO4S — CID 177370437

IUPAC6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2cc(Cl)ccc2[n+]1C
InChIInChI=1S/C11H11ClN.C7H8O4S/c1-8-3-4-9-7-10(12)5-6-11(9)13(8)2;1-11-6-2-4-7(5-3-6)12(8,9)10/h3-7H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFFECBJFPVNIVDD-UHFFFAOYSA-M
MW379.87 g/mol
LogP3.23
Rot. Bonds2

About 6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate

6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate (PubChem CID 177370437) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate.

Molecular Properties

Compound Name6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate
PubChem CID177370437
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2cc(Cl)ccc2[n+]1C
InChIInChI=1S/C11H11ClN.C7H8O4S/c1-8-3-4-9-7-10(12)5-6-11(9)13(8)2;1-11-6-2-4-7(5-3-6)12(8,9)10/h3-7H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFFECBJFPVNIVDD-UHFFFAOYSA-M
XLogP3.23
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2,6-dichloro-1-methylquinolin-1-ium
CID 22263312
N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide
CID 71210642
1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
N-(4-chloro-2-methylphenyl)-4-methoxybenzenesulfonamide
CID 4995778
5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
CID 86745614
methanesulfonate;4-(6-methoxynaphthalen-2-yl)-1-methylpyridin-1-ium
CID 10712545
bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664
2,6-dimethylquinoline;1,2-dimethylquinolin-1-ium;2-methylquinoline;methyl sulfate;1,2,6-trimethylquinolin-1-ium
CID 161221751
6,7-dimethoxynaphthalene-2-sulfonate
CID 18415261
N-(5-chloro-2-methoxyphenyl)-6-methoxynaphthalene-2-sulfonamide
CID 100666504
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
N-(4-chloro-2-iodophenyl)-4-methoxybenzenesulfonamide
CID 103764001

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate?
The IUPAC name of 6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate (CID 177370437) is 6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate.
What is the SMILES notation for 6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate?
The canonical SMILES for 6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2cc(Cl)ccc2[n+]1C.
What is the InChIKey of 6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate?
The InChIKey is FFECBJFPVNIVDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11ClN.C7H8O4S/c1-8-3-4-9-7-10(12)5-6-11(9)13(8)2;1-11-6-2-4-7(5-3-6)12(8,9)10/h3-7H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate?
6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate has a molecular weight of 379.87 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate is sourced from PubChem (CID 177370437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).