bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide

C8H21NO6S — CID 21149798

IUPACbis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide
SMILESC[N+](CCO)(CCO)CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C8H19NO5S.H2O/c1-9(4-6-10,5-7-11)3-2-8-15(12,13)14;/h10-11H,2-8H2,1H3;1H2
InChIKeyYXCGZZODWKDHOI-UHFFFAOYSA-N
MW259.32 g/mol
LogP-1.48
Rot. Bonds8

About bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide

bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide (PubChem CID 21149798) has the molecular formula C8H21NO6S and a molecular weight of 259.32 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide
PubChem CID21149798
Molecular FormulaC8H21NO6S
Molecular Weight259.32 g/mol
Exact Mass259.11
IUPAC Namebis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide
SMILESC[N+](CCO)(CCO)CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C8H19NO5S.H2O/c1-9(4-6-10,5-7-11)3-2-8-15(12,13)14;/h10-11H,2-8H2,1H3;1H2
InChIKeyYXCGZZODWKDHOI-UHFFFAOYSA-N
XLogP-1.48
TPSA124.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide?
The IUPAC name of bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide (CID 21149798) is bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide is C[N+](CCO)(CCO)CCCS(=O)(=O)O.[OH-].
What is the InChIKey of bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide?
The InChIKey is YXCGZZODWKDHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO5S.H2O/c1-9(4-6-10,5-7-11)3-2-8-15(12,13)14;/h10-11H,2-8H2,1H3;1H2.
What are the key properties of bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide?
bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide has a molecular weight of 259.32 g/mol, XLogP of -1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium hydroxide is sourced from PubChem (CID 21149798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).