2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium

C7H18NO4S+ — CID 3016020

IUPAC2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCO)CCCS(=O)(=O)O
InChIInChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3/p+1
InChIKeyCNXPCGBLGHKAIL-UHFFFAOYSA-O
MW212.29 g/mol
LogP-0.67
Rot. Bonds6

About 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium

2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 3016020) has the molecular formula C7H18NO4S+ and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID3016020
Molecular FormulaC7H18NO4S+
Molecular Weight212.29 g/mol
Exact Mass212.10
IUPAC Name2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCO)CCCS(=O)(=O)O
InChIInChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3/p+1
InChIKeyCNXPCGBLGHKAIL-UHFFFAOYSA-O
XLogP-0.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 5-0.67
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 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium (CID 3016020) is 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium is C[N+](C)(CCO)CCCS(=O)(=O)O.
What is the InChIKey of 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is CNXPCGBLGHKAIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3/p+1.
What are the key properties of 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium?
2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 212.29 g/mol, XLogP of -0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 3016020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).