(1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate

C14H17NO5S — CID 141121528

IUPAC(1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate
SMILESCOC1C(OS(=O)(=O)O)CCC2N=Cc3ccccc3C21
InChIInChI=1S/C14H17NO5S/c1-19-14-12(20-21(16,17)18)7-6-11-13(14)10-5-3-2-4-9(10)8-15-11/h2-5,8,11-14H,6-7H2,1H3,(H,16,17,18)
InChIKeyFGYWHUFYXRPHLX-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.57
Rot. Bonds3

About (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate

(1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate (PubChem CID 141121528) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate.

Molecular Properties

Compound Name(1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate
PubChem CID141121528
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate
SMILESCOC1C(OS(=O)(=O)O)CCC2N=Cc3ccccc3C21
InChIInChI=1S/C14H17NO5S/c1-19-14-12(20-21(16,17)18)7-6-11-13(14)10-5-3-2-4-9(10)8-15-11/h2-5,8,11-14H,6-7H2,1H3,(H,16,17,18)
InChIKeyFGYWHUFYXRPHLX-UHFFFAOYSA-N
XLogP1.57
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3,4-Dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate
CID 87560652
1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine
CID 139929330
1-Ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 140633805
1-Methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 141121513
1-Methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 141121514
(1-Methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate
CID 141121515
1,2,3,4,4a,10b-Hexahydrophenanthridin-2-yl methanesulfonate
CID 141121529
1-Ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 161294902

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate?
The IUPAC name of (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate (CID 141121528) is (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate.
What is the SMILES notation for (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate?
The canonical SMILES for (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate is COC1C(OS(=O)(=O)O)CCC2N=Cc3ccccc3C21.
What is the InChIKey of (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate?
The InChIKey is FGYWHUFYXRPHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-19-14-12(20-21(16,17)18)7-6-11-13(14)10-5-3-2-4-9(10)8-15-11/h2-5,8,11-14H,6-7H2,1H3,(H,16,17,18).
What are the key properties of (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate?
(1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate has a molecular weight of 311.36 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate is sourced from PubChem (CID 141121528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).