[bis(4-hydroxybutyl)amino]methanesulfonic acid

C9H21NO5S — CID 54344759

IUPAC[bis(4-hydroxybutyl)amino]methanesulfonic acid
SMILESO=S(=O)(O)CN(CCCCO)CCCCO
InChIInChI=1S/C9H21NO5S/c11-7-3-1-5-10(6-2-4-8-12)9-16(13,14)15/h11-12H,1-9H2,(H,13,14,15)
InChIKeyUBMYDGNIMPWMNZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP-0.32
Rot. Bonds10

About [bis(4-hydroxybutyl)amino]methanesulfonic acid

[bis(4-hydroxybutyl)amino]methanesulfonic acid (PubChem CID 54344759) has the molecular formula C9H21NO5S and a molecular weight of 255.34 g/mol. Its IUPAC name is [bis(4-hydroxybutyl)amino]methanesulfonic acid.

Molecular Properties

Compound Name[bis(4-hydroxybutyl)amino]methanesulfonic acid
PubChem CID54344759
Molecular FormulaC9H21NO5S
Molecular Weight255.34 g/mol
Exact Mass255.11
IUPAC Name[bis(4-hydroxybutyl)amino]methanesulfonic acid
SMILESO=S(=O)(O)CN(CCCCO)CCCCO
InChIInChI=1S/C9H21NO5S/c11-7-3-1-5-10(6-2-4-8-12)9-16(13,14)15/h11-12H,1-9H2,(H,13,14,15)
InChIKeyUBMYDGNIMPWMNZ-UHFFFAOYSA-N
XLogP-0.32
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [bis(4-hydroxybutyl)amino]methanesulfonic acid?
The IUPAC name of [bis(4-hydroxybutyl)amino]methanesulfonic acid (CID 54344759) is [bis(4-hydroxybutyl)amino]methanesulfonic acid.
What is the SMILES notation for [bis(4-hydroxybutyl)amino]methanesulfonic acid?
The canonical SMILES for [bis(4-hydroxybutyl)amino]methanesulfonic acid is O=S(=O)(O)CN(CCCCO)CCCCO.
What is the InChIKey of [bis(4-hydroxybutyl)amino]methanesulfonic acid?
The InChIKey is UBMYDGNIMPWMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO5S/c11-7-3-1-5-10(6-2-4-8-12)9-16(13,14)15/h11-12H,1-9H2,(H,13,14,15).
What are the key properties of [bis(4-hydroxybutyl)amino]methanesulfonic acid?
[bis(4-hydroxybutyl)amino]methanesulfonic acid has a molecular weight of 255.34 g/mol, XLogP of -0.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-hydroxybutyl)amino]methanesulfonic acid is sourced from PubChem (CID 54344759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).