1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate

C18H20N2O4S2 — CID 10620539

IUPAC1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate
SMILESCOS(=O)(=O)[O-].CSc1c[n+](C)c2ccccc2c1Nc1ccccc1
InChIInChI=1S/C17H16N2S.CH4O4S/c1-19-12-16(20-2)17(14-10-6-7-11-15(14)19)18-13-8-4-3-5-9-13;1-5-6(2,3)4/h3-12H,1-2H3;1H3,(H,2,3,4)
InChIKeyZQNNSEYPYWBFKX-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.22
Rot. Bonds4

About 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate

1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate (PubChem CID 10620539) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate.

Molecular Properties

Compound Name1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate
PubChem CID10620539
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate
SMILESCOS(=O)(=O)[O-].CSc1c[n+](C)c2ccccc2c1Nc1ccccc1
InChIInChI=1S/C17H16N2S.CH4O4S/c1-19-12-16(20-2)17(14-10-6-7-11-15(14)19)18-13-8-4-3-5-9-13;1-5-6(2,3)4/h3-12H,1-2H3;1H3,(H,2,3,4)
InChIKeyZQNNSEYPYWBFKX-UHFFFAOYSA-N
XLogP3.22
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate?
The IUPAC name of 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate (CID 10620539) is 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate.
What is the SMILES notation for 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate?
The canonical SMILES for 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate is COS(=O)(=O)[O-].CSc1c[n+](C)c2ccccc2c1Nc1ccccc1.
What is the InChIKey of 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate?
The InChIKey is ZQNNSEYPYWBFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S.CH4O4S/c1-19-12-16(20-2)17(14-10-6-7-11-15(14)19)18-13-8-4-3-5-9-13;1-5-6(2,3)4/h3-12H,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate?
1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate has a molecular weight of 392.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate is sourced from PubChem (CID 10620539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).