(6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate

C10H15NO5S — CID 154705767

IUPAC(6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate
SMILESCOC1CC2=CC=CNC2CC1OS(=O)(=O)O
InChIInChI=1S/C10H15NO5S/c1-15-9-5-7-3-2-4-11-8(7)6-10(9)16-17(12,13)14/h2-4,8-11H,5-6H2,1H3,(H,12,13,14)
InChIKeyHYYSBJZVVCITLH-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.40
Rot. Bonds3

About (6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate

(6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate (PubChem CID 154705767) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is (6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate.

Molecular Properties

Compound Name(6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate
PubChem CID154705767
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name(6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate
SMILESCOC1CC2=CC=CNC2CC1OS(=O)(=O)O
InChIInChI=1S/C10H15NO5S/c1-15-9-5-7-3-2-4-11-8(7)6-10(9)16-17(12,13)14/h2-4,8-11H,5-6H2,1H3,(H,12,13,14)
InChIKeyHYYSBJZVVCITLH-UHFFFAOYSA-N
XLogP0.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,4a,5-Hexahydrophenanthridin-2-yl hydrogen sulfate
CID 140633803

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate?
The IUPAC name of (6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate (CID 154705767) is (6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate.
What is the SMILES notation for (6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate?
The canonical SMILES for (6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate is COC1CC2=CC=CNC2CC1OS(=O)(=O)O.
What is the InChIKey of (6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate?
The InChIKey is HYYSBJZVVCITLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-15-9-5-7-3-2-4-11-8(7)6-10(9)16-17(12,13)14/h2-4,8-11H,5-6H2,1H3,(H,12,13,14).
What are the key properties of (6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate?
(6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate has a molecular weight of 261.30 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl) hydrogen sulfate is sourced from PubChem (CID 154705767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).