4-aminobutyl 2-aminoethanesulfonate

C6H16N2O3S — CID 54559642

IUPAC4-aminobutyl 2-aminoethanesulfonate
SMILESNCCCCOS(=O)(=O)CCN
InChIInChI=1S/C6H16N2O3S/c7-3-1-2-5-11-12(9,10)6-4-8/h1-8H2
InChIKeyZPQGGXARCLMSDC-UHFFFAOYSA-N
MW196.27 g/mol
LogP-0.97
Rot. Bonds7

About 4-aminobutyl 2-aminoethanesulfonate

4-aminobutyl 2-aminoethanesulfonate (PubChem CID 54559642) has the molecular formula C6H16N2O3S and a molecular weight of 196.27 g/mol. Its IUPAC name is 4-aminobutyl 2-aminoethanesulfonate.

Molecular Properties

Compound Name4-aminobutyl 2-aminoethanesulfonate
PubChem CID54559642
Molecular FormulaC6H16N2O3S
Molecular Weight196.27 g/mol
Exact Mass196.09
IUPAC Name4-aminobutyl 2-aminoethanesulfonate
SMILESNCCCCOS(=O)(=O)CCN
InChIInChI=1S/C6H16N2O3S/c7-3-1-2-5-11-12(9,10)6-4-8/h1-8H2
InChIKeyZPQGGXARCLMSDC-UHFFFAOYSA-N
XLogP-0.97
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl 2-aminoethanesulfonate?
The IUPAC name of 4-aminobutyl 2-aminoethanesulfonate (CID 54559642) is 4-aminobutyl 2-aminoethanesulfonate.
What is the SMILES notation for 4-aminobutyl 2-aminoethanesulfonate?
The canonical SMILES for 4-aminobutyl 2-aminoethanesulfonate is NCCCCOS(=O)(=O)CCN.
What is the InChIKey of 4-aminobutyl 2-aminoethanesulfonate?
The InChIKey is ZPQGGXARCLMSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O3S/c7-3-1-2-5-11-12(9,10)6-4-8/h1-8H2.
What are the key properties of 4-aminobutyl 2-aminoethanesulfonate?
4-aminobutyl 2-aminoethanesulfonate has a molecular weight of 196.27 g/mol, XLogP of -0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl 2-aminoethanesulfonate is sourced from PubChem (CID 54559642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).