(carboxy-hydroxy-sulfomethyl)-trimethylazanium

C5H12NO6S+ — CID 22056773

IUPAC(carboxy-hydroxy-sulfomethyl)-trimethylazanium
SMILESC[N+](C)(C)C(O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO6S/c1-6(2,3)5(9,4(7)8)13(10,11)12/h9H,1-3H3,(H-,7,8,10,11,12)/p+1
InChIKeyGKXAMKYZRHBUIH-UHFFFAOYSA-O
MW214.22 g/mol
LogP-1.69
Rot. Bonds3

About (carboxy-hydroxy-sulfomethyl)-trimethylazanium

(carboxy-hydroxy-sulfomethyl)-trimethylazanium (PubChem CID 22056773) has the molecular formula C5H12NO6S+ and a molecular weight of 214.22 g/mol. Its IUPAC name is (carboxy-hydroxy-sulfomethyl)-trimethylazanium.

Molecular Properties

Compound Name(carboxy-hydroxy-sulfomethyl)-trimethylazanium
PubChem CID22056773
Molecular FormulaC5H12NO6S+
Molecular Weight214.22 g/mol
Exact Mass214.04
IUPAC Name(carboxy-hydroxy-sulfomethyl)-trimethylazanium
SMILESC[N+](C)(C)C(O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO6S/c1-6(2,3)5(9,4(7)8)13(10,11)12/h9H,1-3H3,(H-,7,8,10,11,12)/p+1
InChIKeyGKXAMKYZRHBUIH-UHFFFAOYSA-O
XLogP-1.69
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (carboxy-hydroxy-sulfomethyl)-trimethylazanium 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

Hydroxysulfobetaine
CID 22056772
[Carboxy(disulfo)methyl]-trimethylazanium
CID 19843589
(Carboxy-sulfino-sulfomethyl)-trimethylazanium
CID 21693507
2-Hydroxy-2-oxo-1-sulfo-1-(trimethylazaniumyl)ethanesulfonate
CID 88622138
[Carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium
CID 90812554
Hydroxylamine;2-hydroxy-2-sulfo-2-(trimethylazaniumyl)acetate
CID 136481127
1-[Dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfinoethanesulfonate
CID 173394184
1-[Dimethyl(sulfomethyl)azaniumyl]-2-hydroxy-2-oxo-1-sulfoethanesulfonate
CID 173394192
(Carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium
CID 88622150
[Carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium
CID 88622193

Frequently Asked Questions

What is the IUPAC name of (carboxy-hydroxy-sulfomethyl)-trimethylazanium?
The IUPAC name of (carboxy-hydroxy-sulfomethyl)-trimethylazanium (CID 22056773) is (carboxy-hydroxy-sulfomethyl)-trimethylazanium.
What is the SMILES notation for (carboxy-hydroxy-sulfomethyl)-trimethylazanium?
The canonical SMILES for (carboxy-hydroxy-sulfomethyl)-trimethylazanium is C[N+](C)(C)C(O)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of (carboxy-hydroxy-sulfomethyl)-trimethylazanium?
The InChIKey is GKXAMKYZRHBUIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO6S/c1-6(2,3)5(9,4(7)8)13(10,11)12/h9H,1-3H3,(H-,7,8,10,11,12)/p+1.
What are the key properties of (carboxy-hydroxy-sulfomethyl)-trimethylazanium?
(carboxy-hydroxy-sulfomethyl)-trimethylazanium has a molecular weight of 214.22 g/mol, XLogP of -1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxy-hydroxy-sulfomethyl)-trimethylazanium is sourced from PubChem (CID 22056773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).