3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium

C8H20NO4S+ — CID 23288512

IUPAC3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCO)CCCS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-9(2,5-3-7-10)6-4-8-14(11,12)13/h10H,3-8H2,1-2H3/p+1
InChIKeyTXTJSYRIYLPCIS-UHFFFAOYSA-O
MW226.32 g/mol
LogP-0.28
Rot. Bonds7

About 3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium

3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 23288512) has the molecular formula C8H20NO4S+ and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID23288512
Molecular FormulaC8H20NO4S+
Molecular Weight226.32 g/mol
Exact Mass226.11
IUPAC Name3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCO)CCCS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-9(2,5-3-7-10)6-4-8-14(11,12)13/h10H,3-8H2,1-2H3/p+1
InChIKeyTXTJSYRIYLPCIS-UHFFFAOYSA-O
XLogP-0.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium (CID 23288512) is 3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium is C[N+](C)(CCCO)CCCS(=O)(=O)O.
What is the InChIKey of 3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is TXTJSYRIYLPCIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H19NO4S/c1-9(2,5-3-7-10)6-4-8-14(11,12)13/h10H,3-8H2,1-2H3/p+1.
What are the key properties of 3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium?
3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 226.32 g/mol, XLogP of -0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 23288512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).