tris(2-aminoacetic acid);titanium(4+);disulfate

C6H15N3O14S2Ti — CID 175552508

IUPACtris(2-aminoacetic acid);titanium(4+);disulfate
SMILESNCC(=O)O.NCC(=O)O.NCC(=O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ti+4]
InChIInChI=1S/3C2H5NO2.2H2O4S.Ti/c3*3-1-2(4)5;2*1-5(2,3)4;/h3*1,3H2,(H,4,5);2*(H2,1,2,3,4);/q;;;;;+4/p-4
InChIKeyGXAGFRUVWKYEKA-UHFFFAOYSA-J
MW465.19 g/mol
LogP-5.59
Rot. Bonds3

About tris(2-aminoacetic acid);titanium(4+);disulfate

tris(2-aminoacetic acid);titanium(4+);disulfate (PubChem CID 175552508) has the molecular formula C6H15N3O14S2Ti and a molecular weight of 465.19 g/mol. Its IUPAC name is tris(2-aminoacetic acid);titanium(4+);disulfate.

Molecular Properties

Compound Nametris(2-aminoacetic acid);titanium(4+);disulfate
PubChem CID175552508
Molecular FormulaC6H15N3O14S2Ti
Molecular Weight465.19 g/mol
Exact Mass464.95
IUPAC Nametris(2-aminoacetic acid);titanium(4+);disulfate
SMILESNCC(=O)O.NCC(=O)O.NCC(=O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ti+4]
InChIInChI=1S/3C2H5NO2.2H2O4S.Ti/c3*3-1-2(4)5;2*1-5(2,3)4;/h3*1,3H2,(H,4,5);2*(H2,1,2,3,4);/q;;;;;+4/p-4
InChIKeyGXAGFRUVWKYEKA-UHFFFAOYSA-J
XLogP-5.59
TPSA350.48 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500465.19
LogP ≤ 5-5.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

dipotassium;2-aminoacetic acid;sulfate
CID 174548902
copper;2-aminoacetic acid;dichlorocopper;sulfate
CID 174826153
2-aminoacetic acid;azane;sulfuric acid
CID 173374515
2-aminoacetic acid;iron;sulfuric acid
CID 87224971
bis(2-aminoacetic acid);copper
CID 50912486
2-aminoacetic acid;cadmium
CID 87269769
(2-aminoacetic acid);carbonic acid
CID 173312624
silver;2-aminoacetic acid;nitrate
CID 87629073
2-aminoacetic acid;copper;sulfuric acid;hydrochloride
CID 174826155
2-aminoacetic acid;molecular hydrogen
CID 173030336
2-aminoacetic acid;iron;nickel
CID 175589238
2-aminoacetic acid;methane;hydrochloride
CID 174614167

Frequently Asked Questions

What is the IUPAC name of tris(2-aminoacetic acid);titanium(4+);disulfate?
The IUPAC name of tris(2-aminoacetic acid);titanium(4+);disulfate (CID 175552508) is tris(2-aminoacetic acid);titanium(4+);disulfate.
What is the SMILES notation for tris(2-aminoacetic acid);titanium(4+);disulfate?
The canonical SMILES for tris(2-aminoacetic acid);titanium(4+);disulfate is NCC(=O)O.NCC(=O)O.NCC(=O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ti+4].
What is the InChIKey of tris(2-aminoacetic acid);titanium(4+);disulfate?
The InChIKey is GXAGFRUVWKYEKA-UHFFFAOYSA-J. The full InChI is InChI=1S/3C2H5NO2.2H2O4S.Ti/c3*3-1-2(4)5;2*1-5(2,3)4;/h3*1,3H2,(H,4,5);2*(H2,1,2,3,4);/q;;;;;+4/p-4.
What are the key properties of tris(2-aminoacetic acid);titanium(4+);disulfate?
tris(2-aminoacetic acid);titanium(4+);disulfate has a molecular weight of 465.19 g/mol, XLogP of -5.59, 3 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-aminoacetic acid);titanium(4+);disulfate is sourced from PubChem (CID 175552508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).