N,N-diethylethanamine;methanesulfonic acid;hydrochloride

C7H20ClNO3S — CID 87836130

IUPACN,N-diethylethanamine;methanesulfonic acid;hydrochloride
SMILESCCN(CC)CC.CS(=O)(=O)O.Cl
InChIInChI=1S/C6H15N.CH4O3S.ClH/c1-4-7(5-2)6-3;1-5(2,3)4;/h4-6H2,1-3H3;1H3,(H,2,3,4);1H
InChIKeyXQTXFJMTOQYXOI-UHFFFAOYSA-N
MW233.76 g/mol
LogP1.27
Rot. Bonds3

About N,N-diethylethanamine;methanesulfonic acid;hydrochloride

N,N-diethylethanamine;methanesulfonic acid;hydrochloride (PubChem CID 87836130) has the molecular formula C7H20ClNO3S and a molecular weight of 233.76 g/mol. Its IUPAC name is N,N-diethylethanamine;methanesulfonic acid;hydrochloride.

Molecular Properties

Compound NameN,N-diethylethanamine;methanesulfonic acid;hydrochloride
PubChem CID87836130
Molecular FormulaC7H20ClNO3S
Molecular Weight233.76 g/mol
Exact Mass233.09
IUPAC NameN,N-diethylethanamine;methanesulfonic acid;hydrochloride
SMILESCCN(CC)CC.CS(=O)(=O)O.Cl
InChIInChI=1S/C6H15N.CH4O3S.ClH/c1-4-7(5-2)6-3;1-5(2,3)4;/h4-6H2,1-3H3;1H3,(H,2,3,4);1H
InChIKeyXQTXFJMTOQYXOI-UHFFFAOYSA-N
XLogP1.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.76
LogP ≤ 51.27
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

Diethylmethylammonium methanesulfonate
CID 121235737
N,N,N-Triethylethanaminium methanesulfonate
CID 19819108
N,N-dibutylbutan-1-amine;methanesulfonic acid
CID 71368817
Triethyl(methylsulfonyl)azanium
CID 134845471
N,N-diethyl-N-sulfoethanaminium methane sulfonate
CID 162640057
2-(Triethylammonio)ethanesulfonate
CID 4188135
N,N-diethylethanamine;methanesulfonic acid
CID 12118014
N-Ethyl-N,N-dimethyl-2-sulfoethan-1-aminium
CID 13351075
N-ethyl-N-propan-2-ylpropan-2-amine;methanesulfonic acid
CID 15403830
[Ethyl(methyl)amino]methanesulfonic acid
CID 20825048
Chlorosulfonylmethyl(triethyl)azanium
CID 22056668
Diethylaminomethanesulfonic acid
CID 22146458

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;methanesulfonic acid;hydrochloride?
The IUPAC name of N,N-diethylethanamine;methanesulfonic acid;hydrochloride (CID 87836130) is N,N-diethylethanamine;methanesulfonic acid;hydrochloride.
What is the SMILES notation for N,N-diethylethanamine;methanesulfonic acid;hydrochloride?
The canonical SMILES for N,N-diethylethanamine;methanesulfonic acid;hydrochloride is CCN(CC)CC.CS(=O)(=O)O.Cl.
What is the InChIKey of N,N-diethylethanamine;methanesulfonic acid;hydrochloride?
The InChIKey is XQTXFJMTOQYXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.CH4O3S.ClH/c1-4-7(5-2)6-3;1-5(2,3)4;/h4-6H2,1-3H3;1H3,(H,2,3,4);1H.
What are the key properties of N,N-diethylethanamine;methanesulfonic acid;hydrochloride?
N,N-diethylethanamine;methanesulfonic acid;hydrochloride has a molecular weight of 233.76 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;methanesulfonic acid;hydrochloride is sourced from PubChem (CID 87836130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).