N-ethylethanamine;methyl hydrogen sulfate

C5H15NO4S — CID 88690329

IUPACN-ethylethanamine;methyl hydrogen sulfate
SMILESCCNCC.COS(=O)(=O)O
InChIInChI=1S/C4H11N.CH4O4S/c1-3-5-4-2;1-5-6(2,3)4/h5H,3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyJJZYJWNEHSVEGN-UHFFFAOYSA-N
MW185.24 g/mol
LogP0.05
Rot. Bonds3

About N-ethylethanamine;methyl hydrogen sulfate

N-ethylethanamine;methyl hydrogen sulfate (PubChem CID 88690329) has the molecular formula C5H15NO4S and a molecular weight of 185.24 g/mol. Its IUPAC name is N-ethylethanamine;methyl hydrogen sulfate.

Molecular Properties

Compound NameN-ethylethanamine;methyl hydrogen sulfate
PubChem CID88690329
Molecular FormulaC5H15NO4S
Molecular Weight185.24 g/mol
Exact Mass185.07
IUPAC NameN-ethylethanamine;methyl hydrogen sulfate
SMILESCCNCC.COS(=O)(=O)O
InChIInChI=1S/C4H11N.CH4O4S/c1-3-5-4-2;1-5-6(2,3)4/h5H,3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyJJZYJWNEHSVEGN-UHFFFAOYSA-N
XLogP0.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;methyl hydrogen sulfate?
The IUPAC name of N-ethylethanamine;methyl hydrogen sulfate (CID 88690329) is N-ethylethanamine;methyl hydrogen sulfate.
What is the SMILES notation for N-ethylethanamine;methyl hydrogen sulfate?
The canonical SMILES for N-ethylethanamine;methyl hydrogen sulfate is CCNCC.COS(=O)(=O)O.
What is the InChIKey of N-ethylethanamine;methyl hydrogen sulfate?
The InChIKey is JJZYJWNEHSVEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CH4O4S/c1-3-5-4-2;1-5-6(2,3)4/h5H,3-4H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of N-ethylethanamine;methyl hydrogen sulfate?
N-ethylethanamine;methyl hydrogen sulfate has a molecular weight of 185.24 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;methyl hydrogen sulfate is sourced from PubChem (CID 88690329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).