azanium;calcium;acetate;sulfate

C2H7CaNO6S — CID 172678515

IUPACazanium;calcium;acetate;sulfate
SMILESCC(=O)[O-].O=S(=O)([O-])[O-].[Ca+2].[NH4+]
InChIInChI=1S/C2H4O2.Ca.H3N.H2O4S/c1-2(3)4;;;1-5(2,3)4/h1H3,(H,3,4);;1H3;(H2,1,2,3,4)/q;+2;;/p-2
InChIKeyABLUTJHTTUXSOU-UHFFFAOYSA-L
MW213.22 g/mol
LogP-2.59
Rot. Bonds

About azanium;calcium;acetate;sulfate

azanium;calcium;acetate;sulfate (PubChem CID 172678515) has the molecular formula C2H7CaNO6S and a molecular weight of 213.22 g/mol. Its IUPAC name is azanium;calcium;acetate;sulfate.

Molecular Properties

Compound Nameazanium;calcium;acetate;sulfate
PubChem CID172678515
Molecular FormulaC2H7CaNO6S
Molecular Weight213.22 g/mol
Exact Mass212.96
IUPAC Nameazanium;calcium;acetate;sulfate
SMILESCC(=O)[O-].O=S(=O)([O-])[O-].[Ca+2].[NH4+]
InChIInChI=1S/C2H4O2.Ca.H3N.H2O4S/c1-2(3)4;;;1-5(2,3)4/h1H3,(H,3,4);;1H3;(H2,1,2,3,4)/q;+2;;/p-2
InChIKeyABLUTJHTTUXSOU-UHFFFAOYSA-L
XLogP-2.59
TPSA156.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze azanium;calcium;acetate;sulfate 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

calcium;magnesium;acetate;sulfate
CID 161125656
calcium;dilithium;diacetate;sulfate;trihydrate
CID 173240639
azanium;nickel(2+);acetate;sulfate
CID 158924325
bis(manganese(2+));acetate;sulfate
CID 19995630
calcium;sulfuric acid;diacetate
CID 173099353
tricalcium diacetate
CID 19804487
azanium;disodium;hydroxy(oxo)phosphanium;sulfuric acid;acetate;sulfate
CID 162301729
calcium;manganese(2+);carbonate;sulfate
CID 161081883
calcium;strontium;carbonate;sulfate
CID 141433179
silver;iridium(3+);tetraacetate
CID 175390811
calcium;azane;acetate
CID 19433381
silver;azane;acetate
CID 160849011

Frequently Asked Questions

What is the IUPAC name of azanium;calcium;acetate;sulfate?
The IUPAC name of azanium;calcium;acetate;sulfate (CID 172678515) is azanium;calcium;acetate;sulfate.
What is the SMILES notation for azanium;calcium;acetate;sulfate?
The canonical SMILES for azanium;calcium;acetate;sulfate is CC(=O)[O-].O=S(=O)([O-])[O-].[Ca+2].[NH4+].
What is the InChIKey of azanium;calcium;acetate;sulfate?
The InChIKey is ABLUTJHTTUXSOU-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H4O2.Ca.H3N.H2O4S/c1-2(3)4;;;1-5(2,3)4/h1H3,(H,3,4);;1H3;(H2,1,2,3,4)/q;+2;;/p-2.
What are the key properties of azanium;calcium;acetate;sulfate?
azanium;calcium;acetate;sulfate has a molecular weight of 213.22 g/mol, XLogP of -2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;calcium;acetate;sulfate is sourced from PubChem (CID 172678515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).