(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium

C21H24ClN2O2S+ — CID 8676183

IUPAC(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cc2cc3ccc(SC)cc3nc2Cl)cc1OC
InChIInChI=1S/C21H23ClN2O2S/c1-24(12-14-5-8-19(25-2)20(9-14)26-3)13-16-10-15-6-7-17(27-4)11-18(15)23-21(16)22/h5-11H,12-13H2,1-4H3/p+1
InChIKeyVUUZYZVSQHZOGW-UHFFFAOYSA-O
MW403.96 g/mol
LogP3.84
Rot. Bonds7

About (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium (PubChem CID 8676183) has the molecular formula C21H24ClN2O2S+ and a molecular weight of 403.96 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
PubChem CID8676183
Molecular FormulaC21H24ClN2O2S+
Molecular Weight403.96 g/mol
Exact Mass403.12
IUPAC Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cc2cc3ccc(SC)cc3nc2Cl)cc1OC
InChIInChI=1S/C21H23ClN2O2S/c1-24(12-14-5-8-19(25-2)20(9-14)26-3)13-16-10-15-6-7-17(27-4)11-18(15)23-21(16)22/h5-11H,12-13H2,1-4H3/p+1
InChIKeyVUUZYZVSQHZOGW-UHFFFAOYSA-O
XLogP3.84
TPSA35.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium
CID 8748214
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 24683783
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8710110
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9347442
methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate
CID 25499299
2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline
CID 7434035
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8710958
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 16608746
cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7433162
trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7433160
N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 8558505
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580233

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium (CID 8676183) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)Cc2cc3ccc(SC)cc3nc2Cl)cc1OC.
What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The InChIKey is VUUZYZVSQHZOGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23ClN2O2S/c1-24(12-14-5-8-19(25-2)20(9-14)26-3)13-16-10-15-6-7-17(27-4)11-18(15)23-21(16)22/h5-11H,12-13H2,1-4H3/p+1.
What are the key properties of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium has a molecular weight of 403.96 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8676183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).