7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate

C19H20ClNO3S — CID 21125069

IUPAC7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate
SMILESCC[n+]1ccc(C)c2ccc(Cl)cc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H13ClN.C7H8O3S/c1-3-14-7-6-9(2)11-5-4-10(13)8-12(11)14;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeySWDCPEYCWOLTDT-UHFFFAOYSA-M
MW377.89 g/mol
LogP4.01
Rot. Bonds2

About 7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate

7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate (PubChem CID 21125069) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate
PubChem CID21125069
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate
SMILESCC[n+]1ccc(C)c2ccc(Cl)cc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H13ClN.C7H8O3S/c1-3-14-7-6-9(2)11-5-4-10(13)8-12(11)14;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeySWDCPEYCWOLTDT-UHFFFAOYSA-M
XLogP4.01
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate
CID 161348124
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate
CID 88724148
(4-chlorophenyl)azanium;4-methylbenzenesulfonate
CID 139082434
5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
CID 86745614
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
CID 54604189
1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate
CID 21178163

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate (CID 21125069) is 7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate is CC[n+]1ccc(C)c2ccc(Cl)cc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate?
The InChIKey is SWDCPEYCWOLTDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13ClN.C7H8O3S/c1-3-14-7-6-9(2)11-5-4-10(13)8-12(11)14;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate?
7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate has a molecular weight of 377.89 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-ethyl-4-methylquinolin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 21125069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).