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

C7H19NO5S — CID 3016019

IUPAC2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
SMILESC[N+](C)(CCO)CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C7H17NO4S.H2O/c1-8(2,5-6-9)4-3-7-13(10,11)12;/h9H,3-7H2,1-2H3;1H2
InChIKeyQDYXZZUKRVDVEQ-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.84
Rot. Bonds6

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

2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide (PubChem CID 3016019) has the molecular formula C7H19NO5S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
PubChem CID3016019
Molecular FormulaC7H19NO5S
Molecular Weight229.30 g/mol
Exact Mass229.10
IUPAC Name2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
SMILESC[N+](C)(CCO)CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C7H17NO4S.H2O/c1-8(2,5-6-9)4-3-7-13(10,11)12;/h9H,3-7H2,1-2H3;1H2
InChIKeyQDYXZZUKRVDVEQ-UHFFFAOYSA-N
XLogP-0.84
TPSA104.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
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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Related Compounds

2-(Bis(2-hydroxyethyl)amino)ethanesulphonic acid
CID 73243
1-Propanesulfonic acid, 3-(bis(2-hydroxyethyl)amino)-2-hydroxy-
CID 100210
N-(2-Hydroxyethyl)-N,N-Dimethyl-3-Sulfopropan-1-Aminium
CID 3016020
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-sulfo-, inner salt
CID 4985784
Sodium 2-(bis(2-hydroxyethyl)amino)ethane-1-sulfonate
CID 23671640
Sodium 2-(dimethylamino)-1-hydroxyethanesulfonate
CID 71607346
2-[2-Hydroxyethyl(methyl)amino]ethanesulfonic acid
CID 13587844
Bis-hydroxyethylaminoethane sulfonic acid
CID 21932458
3-[N-Bis(hydroxyethyl)amino]-2-hydroxypropansulfonsaure
CID 22262377
N-bis-(hydroxyethyl)-2-aminoethanesulfonic acid
CID 22348500
potassium N,N-bis-(hydroxyethyl)-2-aminoethanesulfonate
CID 58122640
3-[Bis(2-hydroxyethyl)amino]propanesulphonic acid
CID 94043

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide?
The IUPAC name of 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide (CID 3016019) is 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide?
The canonical SMILES for 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide is C[N+](C)(CCO)CCCS(=O)(=O)O.[OH-].
What is the InChIKey of 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide?
The InChIKey is QDYXZZUKRVDVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO4S.H2O/c1-8(2,5-6-9)4-3-7-13(10,11)12;/h9H,3-7H2,1-2H3;1H2.
What are the key properties of 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide?
2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide has a molecular weight of 229.30 g/mol, XLogP of -0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-(3-sulfopropyl)azanium hydroxide is sourced from PubChem (CID 3016019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).