N-ethylethanamine;propane-1-sulfonic acid

C7H19NO3S — CID 159426890

IUPACN-ethylethanamine;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.CCNCC
InChIInChI=1S/C4H11N.C3H8O3S/c1-3-5-4-2;1-2-3-7(4,5)6/h5H,3-4H2,1-2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyLQLZXLLCVJEBTK-UHFFFAOYSA-N
MW197.30 g/mol
LogP0.90
Rot. Bonds4

About N-ethylethanamine;propane-1-sulfonic acid

N-ethylethanamine;propane-1-sulfonic acid (PubChem CID 159426890) has the molecular formula C7H19NO3S and a molecular weight of 197.30 g/mol. Its IUPAC name is N-ethylethanamine;propane-1-sulfonic acid.

Molecular Properties

Compound NameN-ethylethanamine;propane-1-sulfonic acid
PubChem CID159426890
Molecular FormulaC7H19NO3S
Molecular Weight197.30 g/mol
Exact Mass197.11
IUPAC NameN-ethylethanamine;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.CCNCC
InChIInChI=1S/C4H11N.C3H8O3S/c1-3-5-4-2;1-2-3-7(4,5)6/h5H,3-4H2,1-2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyLQLZXLLCVJEBTK-UHFFFAOYSA-N
XLogP0.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
hydrazine;propane-1-sulfonic acid
CID 159325511
dioxetane;propane-1-sulfonic acid
CID 87756026
oxirane;propane-1-sulfonic acid
CID 161099007
bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid)
CID 173463882
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)
CID 160705274
propane-1,3-diamine;propane-1-sulfonic acid
CID 88791718
CID 172750944
CID 172750944
ethylaminomethanesulfonic acid;hydrochloride
CID 174940745
N-ethylethanamine;methyl hydrogen sulfate
CID 88690329

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;propane-1-sulfonic acid?
The IUPAC name of N-ethylethanamine;propane-1-sulfonic acid (CID 159426890) is N-ethylethanamine;propane-1-sulfonic acid.
What is the SMILES notation for N-ethylethanamine;propane-1-sulfonic acid?
The canonical SMILES for N-ethylethanamine;propane-1-sulfonic acid is CCCS(=O)(=O)O.CCNCC.
What is the InChIKey of N-ethylethanamine;propane-1-sulfonic acid?
The InChIKey is LQLZXLLCVJEBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.C3H8O3S/c1-3-5-4-2;1-2-3-7(4,5)6/h5H,3-4H2,1-2H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of N-ethylethanamine;propane-1-sulfonic acid?
N-ethylethanamine;propane-1-sulfonic acid has a molecular weight of 197.30 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;propane-1-sulfonic acid is sourced from PubChem (CID 159426890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).