diethylalumanylium;tridodecylalumane;chloride

C40H85Al2Cl — CID 87488123

IUPACdiethylalumanylium;tridodecylalumane;chloride
SMILESCCCCCCCCCCCC[Al](CCCCCCCCCCCC)CCCCCCCCCCCC.CC[Al+]CC.[Cl-]
InChIInChI=1S/3C12H25.2C2H5.2Al.ClH/c3*1-3-5-7-9-11-12-10-8-6-4-2;2*1-2;;;/h3*1,3-12H2,2H3;2*1H2,2H3;;;1H/q;;;;;;+1;/p-1
InChIKeyISLBYCBTBKSHNZ-UHFFFAOYSA-M
MW655.54 g/mol
LogP12.81
Rot. Bonds35

About diethylalumanylium;tridodecylalumane;chloride

diethylalumanylium;tridodecylalumane;chloride (PubChem CID 87488123) has the molecular formula C40H85Al2Cl and a molecular weight of 655.54 g/mol. Its IUPAC name is diethylalumanylium;tridodecylalumane;chloride.

Molecular Properties

Compound Namediethylalumanylium;tridodecylalumane;chloride
PubChem CID87488123
Molecular FormulaC40H85Al2Cl
Molecular Weight655.54 g/mol
Exact Mass654.60
IUPAC Namediethylalumanylium;tridodecylalumane;chloride
SMILESCCCCCCCCCCCC[Al](CCCCCCCCCCCC)CCCCCCCCCCCC.CC[Al+]CC.[Cl-]
InChIInChI=1S/3C12H25.2C2H5.2Al.ClH/c3*1-3-5-7-9-11-12-10-8-6-4-2;2*1-2;;;/h3*1,3-12H2,2H3;2*1H2,2H3;;;1H/q;;;;;;+1;/p-1
InChIKeyISLBYCBTBKSHNZ-UHFFFAOYSA-M
XLogP12.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.54
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

heptane;trihexylalumane
CID 22011139
triethylalumane;trioctylalumane
CID 158774524
undecane chloride
CID 19736895
oct-7-enyl(dioctyl)alumane
CID 164808978
dihexylalumanylium;hexyl-bis(2-methylpropyl)alumane;hydride
CID 21258677
magnesium;undecane;dichloride
CID 175829094
azanium;dodecane;chloride
CID 172693740
ethene;undecane
CID 161157037
azanium;octacosane;chloride
CID 172810874
dimethyl(nonadecyl)alumane
CID 142743873
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649

Frequently Asked Questions

What is the IUPAC name of diethylalumanylium;tridodecylalumane;chloride?
The IUPAC name of diethylalumanylium;tridodecylalumane;chloride (CID 87488123) is diethylalumanylium;tridodecylalumane;chloride.
What is the SMILES notation for diethylalumanylium;tridodecylalumane;chloride?
The canonical SMILES for diethylalumanylium;tridodecylalumane;chloride is CCCCCCCCCCCC[Al](CCCCCCCCCCCC)CCCCCCCCCCCC.CC[Al+]CC.[Cl-].
What is the InChIKey of diethylalumanylium;tridodecylalumane;chloride?
The InChIKey is ISLBYCBTBKSHNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/3C12H25.2C2H5.2Al.ClH/c3*1-3-5-7-9-11-12-10-8-6-4-2;2*1-2;;;/h3*1,3-12H2,2H3;2*1H2,2H3;;;1H/q;;;;;;+1;/p-1.
What are the key properties of diethylalumanylium;tridodecylalumane;chloride?
diethylalumanylium;tridodecylalumane;chloride has a molecular weight of 655.54 g/mol, XLogP of 12.81, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethylalumanylium;tridodecylalumane;chloride is sourced from PubChem (CID 87488123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).