calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride

C10H51CaClCuMgO26S — CID 174657003

About calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride

calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride (PubChem CID 174657003) has the molecular formula C10H51CaClCuMgO26S and a molecular weight of 782.94 g/mol. Its IUPAC name is calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride.

Molecular Properties

• Compound Name: calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride
• PubChem CID: 174657003
• Molecular Formula: C10H51CaClCuMgO26S
• Molecular Weight: 782.94 g/mol
• Exact Mass: 781.09
• IUPAC Name: calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride
• SMILES: CC(O)C(=O)O.Cl.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=C(O)c1ccccc1O.O=S(=O)(O)O.[Ca+2].[Cu].[H-].[H-].[H-].[H-].[Mg+2]
• InChI: InChI=1S/C7H6O3.C3H6O3.Ca.ClH.Cu.Mg.H2O4S.16H2O.4H/c8-6-4-2-1-3-5(6)7(9)10;1-2(4)3(5)6;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;/h1-4,8H,(H,9,10);2,4H,1H3,(H,5,6);;1H;;;(H2,1,2,3,4);16*1H2;;;;/q;;+2;;;+2;;;;;;;;;;;;;;;;;;4*-1
• InChIKey: YZSAPFOMISHVQU-UHFFFAOYSA-N
• XLogP: -13.20
• TPSA: 693.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.94
LogP ≤ 5	-13.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride?

The IUPAC name of calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride (CID 174657003) is calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride.

What is the SMILES notation for calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride?

The canonical SMILES for calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride is CC(O)C(=O)O.Cl.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=C(O)c1ccccc1O.O=S(=O)(O)O.[Ca+2].[Cu].[H-].[H-].[H-].[H-].[Mg+2].

What is the InChIKey of calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride?

The InChIKey is YZSAPFOMISHVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.C3H6O3.Ca.ClH.Cu.Mg.H2O4S.16H2O.4H/c8-6-4-2-1-3-5(6)7(9)10;1-2(4)3(5)6;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;/h1-4,8H,(H,9,10);2,4H,1H3,(H,5,6);;1H;;;(H2,1,2,3,4);16*1H2;;;;/q;;+2;;;+2;;;;;;;;;;;;;;;;;;4*-1.

What are the key properties of calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride?

calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride has a molecular weight of 782.94 g/mol, XLogP of -13.20, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;magnesium;copper;hydride;2-hydroxybenzoic acid;2-hydroxypropanoic acid;sulfuric acid;hexadecahydrate;hydrochloride is sourced from PubChem (CID 174657003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).