2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid

C9H20NO8S+ — CID 135221506

IUPAC2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid
SMILESC[N+](C)(C)CCO.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H14NO.C4H6O7S/c1-6(2,3)4-5-7;5-3(6)1-2(4(7)8)12(9,10)11/h7H,4-5H2,1-3H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/q+1;
InChIKeyQRVDLEKSNJBIGD-UHFFFAOYSA-N
MW302.33 g/mol
LogP-1.51
Rot. Bonds6

About 2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid

2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid (PubChem CID 135221506) has the molecular formula C9H20NO8S+ and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid
PubChem CID135221506
Molecular FormulaC9H20NO8S+
Molecular Weight302.33 g/mol
Exact Mass302.09
IUPAC Name2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid
SMILESC[N+](C)(C)CCO.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H14NO.C4H6O7S/c1-6(2,3)4-5-7;5-3(6)1-2(4(7)8)12(9,10)11/h7H,4-5H2,1-3H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/q+1;
InChIKeyQRVDLEKSNJBIGD-UHFFFAOYSA-N
XLogP-1.51
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
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'}

Analyze 2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-sulfobutanedioic acid;hydrate
CID 87187855
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium
CID 174545267
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
disodium;hydride;phosphoric acid;2-sulfobutanedioic acid
CID 174265305
prop-2-enoic acid;2-sulfobutanedioic acid
CID 88775821
cyanamide;2-sulfobutanedioic acid
CID 172826907
disodium;hydrogen phosphate;2-sulfobutanedioic acid
CID 172737600
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 155059662
4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid
CID 157095535
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 175376086
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid (CID 135221506) is 2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid is C[N+](C)(C)CCO.O=C(O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid?
The InChIKey is QRVDLEKSNJBIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO.C4H6O7S/c1-6(2,3)4-5-7;5-3(6)1-2(4(7)8)12(9,10)11/h7H,4-5H2,1-3H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/q+1;.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid?
2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid has a molecular weight of 302.33 g/mol, XLogP of -1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid is sourced from PubChem (CID 135221506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).