dialuminum;bis(hexane-1,6-diamine);trisulfate

C12H32Al2N4O12S3 — CID 173360259

IUPACdialuminum;bis(hexane-1,6-diamine);trisulfate
SMILESNCCCCCCN.NCCCCCCN.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]
InChIInChI=1S/2C6H16N2.2Al.3H2O4S/c2*7-5-3-1-2-4-6-8;;;3*1-5(2,3)4/h2*1-8H2;;;3*(H2,1,2,3,4)/q;;2*+3;;;/p-6
InChIKeySEVNKYDMOUZWBF-UHFFFAOYSA-H
MW574.57 g/mol
LogP-3.85
Rot. Bonds10

About dialuminum;bis(hexane-1,6-diamine);trisulfate

dialuminum;bis(hexane-1,6-diamine);trisulfate (PubChem CID 173360259) has the molecular formula C12H32Al2N4O12S3 and a molecular weight of 574.57 g/mol. Its IUPAC name is dialuminum;bis(hexane-1,6-diamine);trisulfate.

Molecular Properties

Compound Namedialuminum;bis(hexane-1,6-diamine);trisulfate
PubChem CID173360259
Molecular FormulaC12H32Al2N4O12S3
Molecular Weight574.57 g/mol
Exact Mass574.08
IUPAC Namedialuminum;bis(hexane-1,6-diamine);trisulfate
SMILESNCCCCCCN.NCCCCCCN.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]
InChIInChI=1S/2C6H16N2.2Al.3H2O4S/c2*7-5-3-1-2-4-6-8;;;3*1-5(2,3)4/h2*1-8H2;;;3*(H2,1,2,3,4)/q;;2*+3;;;/p-6
InChIKeySEVNKYDMOUZWBF-UHFFFAOYSA-H
XLogP-3.85
TPSA344.86 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 5-3.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

bis(nonan-1-amine);sulfate
CID 21153128
potassium 5-aminopentane-1-sulfonate
CID 139697240
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CID 161215849
octatriacontane-1,38-diamine
CID 54235792
icosane-1,20-diamine;nonadecane-1,19-diamine
CID 155315822
decane-1,10-diamine;nonane-1,9-diamine
CID 18179225
disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium
CID 172818005
lithium 3-aminopropane-1-sulfonate
CID 118523249
strontium bis(3-aminopropane-1-sulfonate)
CID 87367236
pentane-1,5-diamine;tantalum
CID 159829635
heptane-1,7-diamine;tetrahydrobromide
CID 174950337
butane-1,4-diamine;hexane-1,6-diamine;propane-1,3-diamine
CID 159415786

Frequently Asked Questions

What is the IUPAC name of dialuminum;bis(hexane-1,6-diamine);trisulfate?
The IUPAC name of dialuminum;bis(hexane-1,6-diamine);trisulfate (CID 173360259) is dialuminum;bis(hexane-1,6-diamine);trisulfate.
What is the SMILES notation for dialuminum;bis(hexane-1,6-diamine);trisulfate?
The canonical SMILES for dialuminum;bis(hexane-1,6-diamine);trisulfate is NCCCCCCN.NCCCCCCN.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;bis(hexane-1,6-diamine);trisulfate?
The InChIKey is SEVNKYDMOUZWBF-UHFFFAOYSA-H. The full InChI is InChI=1S/2C6H16N2.2Al.3H2O4S/c2*7-5-3-1-2-4-6-8;;;3*1-5(2,3)4/h2*1-8H2;;;3*(H2,1,2,3,4)/q;;2*+3;;;/p-6.
What are the key properties of dialuminum;bis(hexane-1,6-diamine);trisulfate?
dialuminum;bis(hexane-1,6-diamine);trisulfate has a molecular weight of 574.57 g/mol, XLogP of -3.85, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;bis(hexane-1,6-diamine);trisulfate is sourced from PubChem (CID 173360259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).