3-(propylamino)propyl hydrogen sulfate

C6H15NO4S — CID 153323857

IUPAC3-(propylamino)propyl hydrogen sulfate
SMILESCCCNCCCOS(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c1-2-4-7-5-3-6-11-12(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)
InChIKeyLCZCFGCDVITHCJ-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.20
Rot. Bonds7

About 3-(propylamino)propyl hydrogen sulfate

3-(propylamino)propyl hydrogen sulfate (PubChem CID 153323857) has the molecular formula C6H15NO4S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-(propylamino)propyl hydrogen sulfate.

Molecular Properties

Compound Name3-(propylamino)propyl hydrogen sulfate
PubChem CID153323857
Molecular FormulaC6H15NO4S
Molecular Weight197.26 g/mol
Exact Mass197.07
IUPAC Name3-(propylamino)propyl hydrogen sulfate
SMILESCCCNCCCOS(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c1-2-4-7-5-3-6-11-12(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)
InChIKeyLCZCFGCDVITHCJ-UHFFFAOYSA-N
XLogP0.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(propylamino)propyl 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

3-(3-methoxypropylamino)propyl hydrogen sulfate
CID 153323846
4-(3-ethoxypropylamino)butyl hydrogen sulfate
CID 153323851
2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate
CID 88680588
butyl hydrogen sulfate;phosphane
CID 173112718
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;heptane
CID 175360663
butyl hydrogen sulfate;hydrazine
CID 88762415
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)propyl hydrogen sulfate?
The IUPAC name of 3-(propylamino)propyl hydrogen sulfate (CID 153323857) is 3-(propylamino)propyl hydrogen sulfate.
What is the SMILES notation for 3-(propylamino)propyl hydrogen sulfate?
The canonical SMILES for 3-(propylamino)propyl hydrogen sulfate is CCCNCCCOS(=O)(=O)O.
What is the InChIKey of 3-(propylamino)propyl hydrogen sulfate?
The InChIKey is LCZCFGCDVITHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO4S/c1-2-4-7-5-3-6-11-12(8,9)10/h7H,2-6H2,1H3,(H,8,9,10).
What are the key properties of 3-(propylamino)propyl hydrogen sulfate?
3-(propylamino)propyl hydrogen sulfate has a molecular weight of 197.26 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)propyl hydrogen sulfate is sourced from PubChem (CID 153323857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).