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

C8H20NO5S+ — CID 21149799

IUPACbis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium
SMILESC[N+](CCO)(CCO)CCCS(=O)(=O)O
InChIInChI=1S/C8H19NO5S/c1-9(4-6-10,5-7-11)3-2-8-15(12,13)14/h10-11H,2-8H2,1H3/p+1
InChIKeyHNWMIZPJUCOVQV-UHFFFAOYSA-O
MW242.32 g/mol
LogP-1.30
Rot. Bonds8

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

bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium (PubChem CID 21149799) has the molecular formula C8H20NO5S+ and a molecular weight of 242.32 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium
PubChem CID21149799
Molecular FormulaC8H20NO5S+
Molecular Weight242.32 g/mol
Exact Mass242.11
IUPAC Namebis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium
SMILESC[N+](CCO)(CCO)CCCS(=O)(=O)O
InChIInChI=1S/C8H19NO5S/c1-9(4-6-10,5-7-11)3-2-8-15(12,13)14/h10-11H,2-8H2,1H3/p+1
InChIKeyHNWMIZPJUCOVQV-UHFFFAOYSA-O
XLogP-1.30
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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?
The IUPAC name of bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium (CID 21149799) is bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium is C[N+](CCO)(CCO)CCCS(=O)(=O)O.
What is the InChIKey of bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium?
The InChIKey is HNWMIZPJUCOVQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H19NO5S/c1-9(4-6-10,5-7-11)3-2-8-15(12,13)14/h10-11H,2-8H2,1H3/p+1.
What are the key properties of bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium?
bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium has a molecular weight of 242.32 g/mol, XLogP of -1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 21149799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).