N,N-diethylethanamine;hydrogen sulfate;hydron

C6H17NO4S — CID 173049413

IUPACN,N-diethylethanamine;hydrogen sulfate;hydron
SMILESCCN(CC)CC.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C6H15N.H2O4S/c1-4-7(5-2)6-3;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4)
InChIKeyJNONJXMVMJSMTC-UHFFFAOYSA-N
MW199.27 g/mol
LogP0.47
Rot. Bonds3

About N,N-diethylethanamine;hydrogen sulfate;hydron

N,N-diethylethanamine;hydrogen sulfate;hydron (PubChem CID 173049413) has the molecular formula C6H17NO4S and a molecular weight of 199.27 g/mol. Its IUPAC name is N,N-diethylethanamine;hydrogen sulfate;hydron.

Molecular Properties

Compound NameN,N-diethylethanamine;hydrogen sulfate;hydron
PubChem CID173049413
Molecular FormulaC6H17NO4S
Molecular Weight199.27 g/mol
Exact Mass199.09
IUPAC NameN,N-diethylethanamine;hydrogen sulfate;hydron
SMILESCCN(CC)CC.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C6H15N.H2O4S/c1-4-7(5-2)6-3;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4)
InChIKeyJNONJXMVMJSMTC-UHFFFAOYSA-N
XLogP0.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N,N-diethylethanamine;hydrogen sulfate;hydron?
The IUPAC name of N,N-diethylethanamine;hydrogen sulfate;hydron (CID 173049413) is N,N-diethylethanamine;hydrogen sulfate;hydron.
What is the SMILES notation for N,N-diethylethanamine;hydrogen sulfate;hydron?
The canonical SMILES for N,N-diethylethanamine;hydrogen sulfate;hydron is CCN(CC)CC.O=S(=O)([O-])O.[H+].
What is the InChIKey of N,N-diethylethanamine;hydrogen sulfate;hydron?
The InChIKey is JNONJXMVMJSMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.H2O4S/c1-4-7(5-2)6-3;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4).
What are the key properties of N,N-diethylethanamine;hydrogen sulfate;hydron?
N,N-diethylethanamine;hydrogen sulfate;hydron has a molecular weight of 199.27 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;hydrogen sulfate;hydron is sourced from PubChem (CID 173049413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).