dialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride

C7H34Al2Ba2Ca2Cl4O31S3Zn7+26 — CID 173394816

IUPACdialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride
SMILESCC(=O)O.CC(=O)O.Cl.Cl.Cl.Cl.O.O.O.O.O.O=C(O)O.O=C(O)O.O=C(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[Al+3].[Al+3].[Ba+2].[Ba+2].[Ca+2].[Ca+2].[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C2H4O2.3CH2O3.2Al.2Ba.2Ca.4ClH.3H2O4S.5H2O.O.7Zn/c2*1-2(3)4;3*2-1(3)4;;;;;;;;;;;3*1-5(2,3)4;;;;;;;;;;;;;/h2*1H3,(H,3,4);3*(H2,2,3,4);;;;;;;4*1H;3*(H2,1,2,3,4);5*1H2;;;;;;;;/q;;;;;2*+3;4*+2;;;;;;;;;;;;;-2;7*+2
InChIKeyLZUUARWKKYRYEA-UHFFFAOYSA-N
MW1718.84 g/mol
LogP-5.97
Rot. Bonds

About dialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride

dialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride (PubChem CID 173394816) has the molecular formula C7H34Al2Ba2Ca2Cl4O31S3Zn7+26 and a molecular weight of 1718.84 g/mol. Its IUPAC name is dialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride.

Molecular Properties

Compound Namedialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride
PubChem CID173394816
Molecular FormulaC7H34Al2Ba2Ca2Cl4O31S3Zn7+26
Molecular Weight1718.84 g/mol
Exact Mass1707.09
IUPAC Namedialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride
SMILESCC(=O)O.CC(=O)O.Cl.Cl.Cl.Cl.O.O.O.O.O.O=C(O)O.O=C(O)O.O=C(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[Al+3].[Al+3].[Ba+2].[Ba+2].[Ca+2].[Ca+2].[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C2H4O2.3CH2O3.2Al.2Ba.2Ca.4ClH.3H2O4S.5H2O.O.7Zn/c2*1-2(3)4;3*2-1(3)4;;;;;;;;;;;3*1-5(2,3)4;;;;;;;;;;;;;/h2*1H3,(H,3,4);3*(H2,2,3,4);;;;;;;4*1H;3*(H2,1,2,3,4);5*1H2;;;;;;;;/q;;;;;2*+3;4*+2;;;;;;;;;;;;;-2;7*+2
InChIKeyLZUUARWKKYRYEA-UHFFFAOYSA-N
XLogP-5.97
TPSA656.99 Ų
H-Bond Donors14
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.84
LogP ≤ 5-5.97
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;sulfuric acid
CID 172861121
acetic acid;sulfuric acid
CID 158118264
acetic acid;sulfuric acid
CID 157312003
calcium;acetic acid;alumane;hydride;sulfuric acid
CID 175212602
CID 87972700
CID 87972700
heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate
CID 173444824
calcium;sodium;carbonic acid;hydride;sulfuric acid
CID 174433477
tricalcium;carbonic acid;hydride;methane;sulfuric acid
CID 173457903
acetic acid;barium(2+);hydride;hydrate
CID 173020398
dilithium;carbonic acid;hydride;sulfuric acid
CID 173345515
acetic acid;decahydrate
CID 163997764
acetic acid;carbonic acid
CID 157418112

Frequently Asked Questions

What is the IUPAC name of dialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride?
The IUPAC name of dialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride (CID 173394816) is dialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride.
What is the SMILES notation for dialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride?
The canonical SMILES for dialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride is CC(=O)O.CC(=O)O.Cl.Cl.Cl.Cl.O.O.O.O.O.O=C(O)O.O=C(O)O.O=C(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[Al+3].[Al+3].[Ba+2].[Ba+2].[Ca+2].[Ca+2].[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of dialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride?
The InChIKey is LZUUARWKKYRYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H4O2.3CH2O3.2Al.2Ba.2Ca.4ClH.3H2O4S.5H2O.O.7Zn/c2*1-2(3)4;3*2-1(3)4;;;;;;;;;;;3*1-5(2,3)4;;;;;;;;;;;;;/h2*1H3,(H,3,4);3*(H2,2,3,4);;;;;;;4*1H;3*(H2,1,2,3,4);5*1H2;;;;;;;;/q;;;;;2*+3;4*+2;;;;;;;;;;;;;-2;7*+2.
What are the key properties of dialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride?
dialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride has a molecular weight of 1718.84 g/mol, XLogP of -5.97, 0 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;dicalcium;heptazinc;acetic acid;bis(barium(2+));carbonic acid;oxygen(2-);sulfuric acid;pentahydrate;tetrahydrochloride is sourced from PubChem (CID 173394816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).