dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate

C3Al2Ca2Na2O18Si3 — CID 173023823

IUPACdialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate
SMILESO=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Al+3].[Ca+2].[Ca+2].[Na+].[Na+]
InChIInChI=1S/3CH2O3.2Al.2Ca.2Na.3O3Si/c3*2-1(3)4;;;;;;;3*1-4(2)3/h3*(H2,2,3,4);;;;;;;;;/q;;;2*+3;2*+2;2*+1;3*-2/p-6
InChIKeyQDNUKHXLSZRWHO-UHFFFAOYSA-H
MW588.37 g/mol
LogP-23.49
Rot. Bonds

About dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate

dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate (PubChem CID 173023823) has the molecular formula C3Al2Ca2Na2O18Si3 and a molecular weight of 588.37 g/mol. Its IUPAC name is dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate.

Molecular Properties

Compound Namedialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate
PubChem CID173023823
Molecular FormulaC3Al2Ca2Na2O18Si3
Molecular Weight588.37 g/mol
Exact Mass587.71
IUPAC Namedialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate
SMILESO=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Al+3].[Ca+2].[Ca+2].[Na+].[Na+]
InChIInChI=1S/3CH2O3.2Al.2Ca.2Na.3O3Si/c3*2-1(3)4;;;;;;;3*1-4(2)3/h3*(H2,2,3,4);;;;;;;;;/q;;;2*+3;2*+2;2*+1;3*-2/p-6
InChIKeyQDNUKHXLSZRWHO-UHFFFAOYSA-H
XLogP-23.49
TPSA379.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.37
LogP ≤ 5-23.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

calcium;dihydroxy(oxo)silane;carbonate
CID 21288142
dialuminum;disodium;hydride;tricarbonate
CID 173098143
dicalcium;disodium;dioxido(oxo)silane;hydride
CID 173147864
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CID 173301986
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CID 140564969
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CID 22348496
hexadecasodium;octacarbonate
CID 141056250
disodium;dioxido(oxo)silane
CID 23266
dioxido(oxo)silane acetate
CID 20526543
dialuminum;dipotassium;disodium;tris(dioxido(oxo)silane);hydride
CID 173042765
dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate
CID 18936011
disodium;acetic acid;dioxido(oxo)silane
CID 173412020

Frequently Asked Questions

What is the IUPAC name of dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate?
The IUPAC name of dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate (CID 173023823) is dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate.
What is the SMILES notation for dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate?
The canonical SMILES for dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate is O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Al+3].[Ca+2].[Ca+2].[Na+].[Na+].
What is the InChIKey of dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate?
The InChIKey is QDNUKHXLSZRWHO-UHFFFAOYSA-H. The full InChI is InChI=1S/3CH2O3.2Al.2Ca.2Na.3O3Si/c3*2-1(3)4;;;;;;;3*1-4(2)3/h3*(H2,2,3,4);;;;;;;;;/q;;;2*+3;2*+2;2*+1;3*-2/p-6.
What are the key properties of dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate?
dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate has a molecular weight of 588.37 g/mol, XLogP of -23.49, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);tricarbonate is sourced from PubChem (CID 173023823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).