ethyl(methyl)azanium;hydrogen sulfate

C3H11NO4S — CID 87382010

IUPACethyl(methyl)azanium;hydrogen sulfate
SMILESCC[NH2+]C.O=S(=O)([O-])O
InChIInChI=1S/C3H9N.H2O4S/c1-3-4-2;1-5(2,3)4/h4H,3H2,1-2H3;(H2,1,2,3,4)
InChIKeyKLBWCWPIIHSGGU-UHFFFAOYSA-N
MW157.19 g/mol
LogP-1.80
Rot. Bonds1

About ethyl(methyl)azanium;hydrogen sulfate

ethyl(methyl)azanium;hydrogen sulfate (PubChem CID 87382010) has the molecular formula C3H11NO4S and a molecular weight of 157.19 g/mol. Its IUPAC name is ethyl(methyl)azanium;hydrogen sulfate.

Molecular Properties

Compound Nameethyl(methyl)azanium;hydrogen sulfate
PubChem CID87382010
Molecular FormulaC3H11NO4S
Molecular Weight157.19 g/mol
Exact Mass157.04
IUPAC Nameethyl(methyl)azanium;hydrogen sulfate
SMILESCC[NH2+]C.O=S(=O)([O-])O
InChIInChI=1S/C3H9N.H2O4S/c1-3-4-2;1-5(2,3)4/h4H,3H2,1-2H3;(H2,1,2,3,4)
InChIKeyKLBWCWPIIHSGGU-UHFFFAOYSA-N
XLogP-1.80
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethanamine, N-ethyl-, sulfate (1:?)
CID 168506
Cyanomethyl(methyl)azanium;hydrogen sulfate
CID 36651
Methylaminoacetonitrile Sulfate
CID 44721378
Diethylammonium hydrogen sulfate
CID 10910011
Propylamine sulfate
CID 46210411
Hydrogen sulfate;triethylazanium
CID 129720561
Ethylammonium hydrogensulfate
CID 134716576
Methylpropylammonium hydrogen sulfate
CID 176469543
N-ethylethanamine;sulfurous acid
CID 13000360
2-Aminoethane hydrogen sulfate
CID 19907958
hydrogen sulfite;N-methylethanamine
CID 20240479
Diethyl(methyl)azanium;hydrogen sulfate
CID 22023487

Frequently Asked Questions

What is the IUPAC name of ethyl(methyl)azanium;hydrogen sulfate?
The IUPAC name of ethyl(methyl)azanium;hydrogen sulfate (CID 87382010) is ethyl(methyl)azanium;hydrogen sulfate.
What is the SMILES notation for ethyl(methyl)azanium;hydrogen sulfate?
The canonical SMILES for ethyl(methyl)azanium;hydrogen sulfate is CC[NH2+]C.O=S(=O)([O-])O.
What is the InChIKey of ethyl(methyl)azanium;hydrogen sulfate?
The InChIKey is KLBWCWPIIHSGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N.H2O4S/c1-3-4-2;1-5(2,3)4/h4H,3H2,1-2H3;(H2,1,2,3,4).
What are the key properties of ethyl(methyl)azanium;hydrogen sulfate?
ethyl(methyl)azanium;hydrogen sulfate has a molecular weight of 157.19 g/mol, XLogP of -1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(methyl)azanium;hydrogen sulfate is sourced from PubChem (CID 87382010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).