1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate

C13H15NO4S — CID 91219044

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc2c1=CNC1CCCCC=21
InChIInChI=1S/C13H15NO4S/c15-19(16,17)18-13-7-3-5-9-10-4-1-2-6-12(10)14-8-11(9)13/h3,5,7-8,12,14H,1-2,4,6H2,(H,15,16,17)
InChIKeyIAUGLSZTAXWEPC-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.30
Rot. Bonds2

About 1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate

1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate (PubChem CID 91219044) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate
PubChem CID91219044
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc2c1=CNC1CCCCC=21
InChIInChI=1S/C13H15NO4S/c15-19(16,17)18-13-7-3-5-9-10-4-1-2-6-12(10)14-8-11(9)13/h3,5,7-8,12,14H,1-2,4,6H2,(H,15,16,17)
InChIKeyIAUGLSZTAXWEPC-UHFFFAOYSA-N
XLogP0.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,2,3,4,4a,5-hexahydrophenanthridin-7-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

1,2,3,4,4a,5-Hexahydrophenanthridin-7-ol
CID 140547611
1,2,3,4,4a,5-Hexahydrophenanthridin-2-yl hydrogen sulfate
CID 140633803

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate (CID 91219044) is 1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate is O=S(=O)(O)Oc1cccc2c1=CNC1CCCCC=21.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate?
The InChIKey is IAUGLSZTAXWEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-19(16,17)18-13-7-3-5-9-10-4-1-2-6-12(10)14-8-11(9)13/h3,5,7-8,12,14H,1-2,4,6H2,(H,15,16,17).
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate?
1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate has a molecular weight of 281.33 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydrophenanthridin-7-yl hydrogen sulfate is sourced from PubChem (CID 91219044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).