6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid

C21H20N2O6S — CID 44825960

IUPAC6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid
SMILESCOc1ccc2ncccc2c1Cc1c(OC)ccc2ncccc12.O=S(=O)(O)O
InChIInChI=1S/C21H18N2O2.H2O4S/c1-24-20-9-7-18-14(5-3-11-22-18)16(20)13-17-15-6-4-12-23-19(15)8-10-21(17)25-2;1-5(2,3)4/h3-12H,13H2,1-2H3;(H2,1,2,3,4)
InChIKeyWQEMHDJMFOQPIV-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.74
Rot. Bonds4

About 6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid

6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid (PubChem CID 44825960) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid.

Molecular Properties

Compound Name6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid
PubChem CID44825960
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid
SMILESCOc1ccc2ncccc2c1Cc1c(OC)ccc2ncccc12.O=S(=O)(O)O
InChIInChI=1S/C21H18N2O2.H2O4S/c1-24-20-9-7-18-14(5-3-11-22-18)16(20)13-17-15-6-4-12-23-19(15)8-10-21(17)25-2;1-5(2,3)4/h3-12H,13H2,1-2H3;(H2,1,2,3,4)
InChIKeyWQEMHDJMFOQPIV-UHFFFAOYSA-N
XLogP3.74
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid?
The IUPAC name of 6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid (CID 44825960) is 6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid.
What is the SMILES notation for 6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid?
The canonical SMILES for 6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid is COc1ccc2ncccc2c1Cc1c(OC)ccc2ncccc12.O=S(=O)(O)O.
What is the InChIKey of 6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid?
The InChIKey is WQEMHDJMFOQPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2.H2O4S/c1-24-20-9-7-18-14(5-3-11-22-18)16(20)13-17-15-6-4-12-23-19(15)8-10-21(17)25-2;1-5(2,3)4/h3-12H,13H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid?
6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid has a molecular weight of 428.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-[(6-methoxyquinolin-5-yl)methyl]quinoline;sulfuric acid is sourced from PubChem (CID 44825960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).