N,N-diethylethanamine;ethanesulfonic acid

C8H21NO3S — CID 86151336

IUPACN,N-diethylethanamine;ethanesulfonic acid
SMILESCCN(CC)CC.CCS(=O)(=O)O
InChIInChI=1S/C6H15N.C2H6O3S/c1-4-7(5-2)6-3;1-2-6(3,4)5/h4-6H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyDBYAAVFCEVWVAR-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.24
Rot. Bonds4

About N,N-diethylethanamine;ethanesulfonic acid

N,N-diethylethanamine;ethanesulfonic acid (PubChem CID 86151336) has the molecular formula C8H21NO3S and a molecular weight of 211.33 g/mol. Its IUPAC name is N,N-diethylethanamine;ethanesulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;ethanesulfonic acid
PubChem CID86151336
Molecular FormulaC8H21NO3S
Molecular Weight211.33 g/mol
Exact Mass211.12
IUPAC NameN,N-diethylethanamine;ethanesulfonic acid
SMILESCCN(CC)CC.CCS(=O)(=O)O
InChIInChI=1S/C6H15N.C2H6O3S/c1-4-7(5-2)6-3;1-2-6(3,4)5/h4-6H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyDBYAAVFCEVWVAR-UHFFFAOYSA-N
XLogP1.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetradecakis(N,N-diethylethanamine);sulfuric acid
CID 173427805
N,N-diethylethanamine;methanesulfonic acid;hydrochloride
CID 87836130
sodium;N,N-diethylethanamine;hydride;sulfuric acid
CID 175161675
cobalt;ethanesulfonic acid
CID 162463828
ethanesulfonic acid;hexahydrofluoride
CID 174503180
ethanesulfonic acid;zinc
CID 87105443
N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid
CID 174514420
N,N-diethylethanamine;2-(dimethylamino)ethanesulfonic acid
CID 175940387
CID 172802604
CID 172802604
N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid
CID 175446284
lithium;N,N-diethylethanamine;hydride
CID 161206277
N,N-diethylethanamine;ethane
CID 22114990

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;ethanesulfonic acid?
The IUPAC name of N,N-diethylethanamine;ethanesulfonic acid (CID 86151336) is N,N-diethylethanamine;ethanesulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;ethanesulfonic acid?
The canonical SMILES for N,N-diethylethanamine;ethanesulfonic acid is CCN(CC)CC.CCS(=O)(=O)O.
What is the InChIKey of N,N-diethylethanamine;ethanesulfonic acid?
The InChIKey is DBYAAVFCEVWVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C2H6O3S/c1-4-7(5-2)6-3;1-2-6(3,4)5/h4-6H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of N,N-diethylethanamine;ethanesulfonic acid?
N,N-diethylethanamine;ethanesulfonic acid has a molecular weight of 211.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;ethanesulfonic acid is sourced from PubChem (CID 86151336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).