3-(diethylamino)propanoic acid;methanesulfonic acid

C8H19NO5S — CID 88511968

IUPAC3-(diethylamino)propanoic acid;methanesulfonic acid
SMILESCCN(CC)CCC(=O)O.CS(=O)(=O)O
InChIInChI=1S/C7H15NO2.CH4O3S/c1-3-8(4-2)6-5-7(9)10;1-5(2,3)4/h3-6H2,1-2H3,(H,9,10);1H3,(H,2,3,4)
InChIKeyBSXBUGSIDRVPCP-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.31
Rot. Bonds5

About 3-(diethylamino)propanoic acid;methanesulfonic acid

3-(diethylamino)propanoic acid;methanesulfonic acid (PubChem CID 88511968) has the molecular formula C8H19NO5S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-(diethylamino)propanoic acid;methanesulfonic acid.

Molecular Properties

Compound Name3-(diethylamino)propanoic acid;methanesulfonic acid
PubChem CID88511968
Molecular FormulaC8H19NO5S
Molecular Weight241.31 g/mol
Exact Mass241.10
IUPAC Name3-(diethylamino)propanoic acid;methanesulfonic acid
SMILESCCN(CC)CCC(=O)O.CS(=O)(=O)O
InChIInChI=1S/C7H15NO2.CH4O3S/c1-3-8(4-2)6-5-7(9)10;1-5(2,3)4/h3-6H2,1-2H3,(H,9,10);1H3,(H,2,3,4)
InChIKeyBSXBUGSIDRVPCP-UHFFFAOYSA-N
XLogP0.31
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propanoic acid;methanesulfonic acid?
The IUPAC name of 3-(diethylamino)propanoic acid;methanesulfonic acid (CID 88511968) is 3-(diethylamino)propanoic acid;methanesulfonic acid.
What is the SMILES notation for 3-(diethylamino)propanoic acid;methanesulfonic acid?
The canonical SMILES for 3-(diethylamino)propanoic acid;methanesulfonic acid is CCN(CC)CCC(=O)O.CS(=O)(=O)O.
What is the InChIKey of 3-(diethylamino)propanoic acid;methanesulfonic acid?
The InChIKey is BSXBUGSIDRVPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.CH4O3S/c1-3-8(4-2)6-5-7(9)10;1-5(2,3)4/h3-6H2,1-2H3,(H,9,10);1H3,(H,2,3,4).
What are the key properties of 3-(diethylamino)propanoic acid;methanesulfonic acid?
3-(diethylamino)propanoic acid;methanesulfonic acid has a molecular weight of 241.31 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propanoic acid;methanesulfonic acid is sourced from PubChem (CID 88511968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).