4-[ethyl(methyl)amino]butane-1-sulfonic acid

C7H17NO3S — CID 54170447

IUPAC4-[ethyl(methyl)amino]butane-1-sulfonic acid
SMILESCCN(C)CCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-3-8(2)6-4-5-7-12(9,10)11/h3-7H2,1-2H3,(H,9,10,11)
InChIKeyMREVVNREXVOMGO-UHFFFAOYSA-N
MW195.28 g/mol
LogP0.61
Rot. Bonds6

About 4-[ethyl(methyl)amino]butane-1-sulfonic acid

4-[ethyl(methyl)amino]butane-1-sulfonic acid (PubChem CID 54170447) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]butane-1-sulfonic acid
PubChem CID54170447
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name4-[ethyl(methyl)amino]butane-1-sulfonic acid
SMILESCCN(C)CCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-3-8(2)6-4-5-7-12(9,10)11/h3-7H2,1-2H3,(H,9,10,11)
InChIKeyMREVVNREXVOMGO-UHFFFAOYSA-N
XLogP0.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(methyl)amino]butane-1-sulfonic acid?
The IUPAC name of 4-[ethyl(methyl)amino]butane-1-sulfonic acid (CID 54170447) is 4-[ethyl(methyl)amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[ethyl(methyl)amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[ethyl(methyl)amino]butane-1-sulfonic acid is CCN(C)CCCCS(=O)(=O)O.
What is the InChIKey of 4-[ethyl(methyl)amino]butane-1-sulfonic acid?
The InChIKey is MREVVNREXVOMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-3-8(2)6-4-5-7-12(9,10)11/h3-7H2,1-2H3,(H,9,10,11).
What are the key properties of 4-[ethyl(methyl)amino]butane-1-sulfonic acid?
4-[ethyl(methyl)amino]butane-1-sulfonic acid has a molecular weight of 195.28 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]butane-1-sulfonic acid is sourced from PubChem (CID 54170447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).