3-aminopropyl sulfate;hydron

C3H9NO4S — CID 173194212

IUPAC3-aminopropyl sulfate;hydron
SMILESNCCCOS(=O)(=O)[O-].[H+]
InChIInChI=1S/C3H9NO4S/c4-2-1-3-8-9(5,6)7/h1-4H2,(H,5,6,7)
InChIKeyLZOFQGWJBGZHMW-UHFFFAOYSA-N
MW155.17 g/mol
LogP-1.08
Rot. Bonds4

About 3-aminopropyl sulfate;hydron

3-aminopropyl sulfate;hydron (PubChem CID 173194212) has the molecular formula C3H9NO4S and a molecular weight of 155.17 g/mol. Its IUPAC name is 3-aminopropyl sulfate;hydron.

Molecular Properties

Compound Name3-aminopropyl sulfate;hydron
PubChem CID173194212
Molecular FormulaC3H9NO4S
Molecular Weight155.17 g/mol
Exact Mass155.03
IUPAC Name3-aminopropyl sulfate;hydron
SMILESNCCCOS(=O)(=O)[O-].[H+]
InChIInChI=1S/C3H9NO4S/c4-2-1-3-8-9(5,6)7/h1-4H2,(H,5,6,7)
InChIKeyLZOFQGWJBGZHMW-UHFFFAOYSA-N
XLogP-1.08
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-aminopropyl sulfate;hydron?
The IUPAC name of 3-aminopropyl sulfate;hydron (CID 173194212) is 3-aminopropyl sulfate;hydron.
What is the SMILES notation for 3-aminopropyl sulfate;hydron?
The canonical SMILES for 3-aminopropyl sulfate;hydron is NCCCOS(=O)(=O)[O-].[H+].
What is the InChIKey of 3-aminopropyl sulfate;hydron?
The InChIKey is LZOFQGWJBGZHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO4S/c4-2-1-3-8-9(5,6)7/h1-4H2,(H,5,6,7).
What are the key properties of 3-aminopropyl sulfate;hydron?
3-aminopropyl sulfate;hydron has a molecular weight of 155.17 g/mol, XLogP of -1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl sulfate;hydron is sourced from PubChem (CID 173194212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).