3-(benzylazaniumyl)propyl sulfate

C10H15NO4S — CID 135064655

IUPAC3-(benzylazaniumyl)propyl sulfate
SMILESO=S(=O)([O-])OCCC[NH2+]Cc1ccccc1
InChIInChI=1S/C10H15NO4S/c12-16(13,14)15-8-4-7-11-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,12,13,14)
InChIKeyFUIVGUKPQQGHPZ-UHFFFAOYSA-N
MW245.30 g/mol
LogP-0.38
Rot. Bonds7

About 3-(benzylazaniumyl)propyl sulfate

3-(benzylazaniumyl)propyl sulfate (PubChem CID 135064655) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-(benzylazaniumyl)propyl sulfate.

Molecular Properties

Compound Name3-(benzylazaniumyl)propyl sulfate
PubChem CID135064655
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name3-(benzylazaniumyl)propyl sulfate
SMILESO=S(=O)([O-])OCCC[NH2+]Cc1ccccc1
InChIInChI=1S/C10H15NO4S/c12-16(13,14)15-8-4-7-11-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,12,13,14)
InChIKeyFUIVGUKPQQGHPZ-UHFFFAOYSA-N
XLogP-0.38
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylazaniumyl)propyl sulfate?
The IUPAC name of 3-(benzylazaniumyl)propyl sulfate (CID 135064655) is 3-(benzylazaniumyl)propyl sulfate.
What is the SMILES notation for 3-(benzylazaniumyl)propyl sulfate?
The canonical SMILES for 3-(benzylazaniumyl)propyl sulfate is O=S(=O)([O-])OCCC[NH2+]Cc1ccccc1.
What is the InChIKey of 3-(benzylazaniumyl)propyl sulfate?
The InChIKey is FUIVGUKPQQGHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c12-16(13,14)15-8-4-7-11-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,12,13,14).
What are the key properties of 3-(benzylazaniumyl)propyl sulfate?
3-(benzylazaniumyl)propyl sulfate has a molecular weight of 245.30 g/mol, XLogP of -0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylazaniumyl)propyl sulfate is sourced from PubChem (CID 135064655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).