dialuminum;prop-2-enenitrile;trisulfate

C3H3Al2NO12S3 — CID 174931738

IUPACdialuminum;prop-2-enenitrile;trisulfate
SMILESC=CC#N.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]
InChIInChI=1S/C3H3N.2Al.3H2O4S/c1-2-3-4;;;3*1-5(2,3)4/h2H,1H2;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6
InChIKeyCHYCKIXEGDCZNO-UHFFFAOYSA-H
MW395.22 g/mol
LogP-4.08
Rot. Bonds

About dialuminum;prop-2-enenitrile;trisulfate

dialuminum;prop-2-enenitrile;trisulfate (PubChem CID 174931738) has the molecular formula C3H3Al2NO12S3 and a molecular weight of 395.22 g/mol. Its IUPAC name is dialuminum;prop-2-enenitrile;trisulfate.

Molecular Properties

Compound Namedialuminum;prop-2-enenitrile;trisulfate
PubChem CID174931738
Molecular FormulaC3H3Al2NO12S3
Molecular Weight395.22 g/mol
Exact Mass394.84
IUPAC Namedialuminum;prop-2-enenitrile;trisulfate
SMILESC=CC#N.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]
InChIInChI=1S/C3H3N.2Al.3H2O4S/c1-2-3-4;;;3*1-5(2,3)4/h2H,1H2;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6
InChIKeyCHYCKIXEGDCZNO-UHFFFAOYSA-H
XLogP-4.08
TPSA264.57 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.22
LogP ≤ 5-4.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

copper(1+);hydrogen sulfate;prop-2-enenitrile
CID 19354373
prop-2-enenitrile;dihydrate
CID 175150408
silver;prop-2-enenitrile;nitrate
CID 161335917
CID 159057552
CID 159057552
CID 163776931
CID 163776931
platinum;prop-2-enenitrile
CID 159226691
prop-2-enenitrile;selane
CID 175541526
dialuminum;trisulfate;dotriacontahydrate
CID 172707347
dialuminum;trisulfate;tetrahydrate
CID 169423459
dialuminum;trisulfate;hexatriacontahydrate
CID 173430533
dialuminum;trisulfate;decahydrate
CID 157389097
nitric acid;prop-2-enenitrile
CID 157263190

Frequently Asked Questions

What is the IUPAC name of dialuminum;prop-2-enenitrile;trisulfate?
The IUPAC name of dialuminum;prop-2-enenitrile;trisulfate (CID 174931738) is dialuminum;prop-2-enenitrile;trisulfate.
What is the SMILES notation for dialuminum;prop-2-enenitrile;trisulfate?
The canonical SMILES for dialuminum;prop-2-enenitrile;trisulfate is C=CC#N.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].
What is the InChIKey of dialuminum;prop-2-enenitrile;trisulfate?
The InChIKey is CHYCKIXEGDCZNO-UHFFFAOYSA-H. The full InChI is InChI=1S/C3H3N.2Al.3H2O4S/c1-2-3-4;;;3*1-5(2,3)4/h2H,1H2;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6.
What are the key properties of dialuminum;prop-2-enenitrile;trisulfate?
dialuminum;prop-2-enenitrile;trisulfate has a molecular weight of 395.22 g/mol, XLogP of -4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;prop-2-enenitrile;trisulfate is sourced from PubChem (CID 174931738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).