aluminum;N,N-dimethylmethanamine;tris(octadecanoate)

C57H114AlNO6 — CID 174732556

IUPACaluminum;N,N-dimethylmethanamine;tris(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CN(C)C.[Al+3]
InChIInChI=1S/3C18H36O2.C3H9N.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2)3;/h3*2-17H2,1H3,(H,19,20);1-3H3;/q;;;;+3/p-3
InChIKeyJARDIQUSOWGNQG-UHFFFAOYSA-K
MW936.52 g/mol
LogP14.79
Rot. Bonds48

About aluminum;N,N-dimethylmethanamine;tris(octadecanoate)

aluminum;N,N-dimethylmethanamine;tris(octadecanoate) (PubChem CID 174732556) has the molecular formula C57H114AlNO6 and a molecular weight of 936.52 g/mol. Its IUPAC name is aluminum;N,N-dimethylmethanamine;tris(octadecanoate).

Molecular Properties

Compound Namealuminum;N,N-dimethylmethanamine;tris(octadecanoate)
PubChem CID174732556
Molecular FormulaC57H114AlNO6
Molecular Weight936.52 g/mol
Exact Mass935.85
IUPAC Namealuminum;N,N-dimethylmethanamine;tris(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CN(C)C.[Al+3]
InChIInChI=1S/3C18H36O2.C3H9N.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2)3;/h3*2-17H2,1H3,(H,19,20);1-3H3;/q;;;;+3/p-3
InChIKeyJARDIQUSOWGNQG-UHFFFAOYSA-K
XLogP14.79
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.52
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

aluminum tris(dodecanoate)
CID 18764696
aluminum octanoate
CID 23176142
aluminum;lithium;tetrakis(octadecanoate)
CID 159733427
aluminum;zinc;pentakis(octadecanoate)
CID 157349852
aluminum;calcium;bis(octadecanoate)
CID 19387726
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum;azanium;zinc;octadecanoate;tetradecanoate
CID 19601869
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
bis(decanoate);iron(2+)
CID 22404555
lithium octatriacontanoate
CID 139791501

Frequently Asked Questions

What is the IUPAC name of aluminum;N,N-dimethylmethanamine;tris(octadecanoate)?
The IUPAC name of aluminum;N,N-dimethylmethanamine;tris(octadecanoate) (CID 174732556) is aluminum;N,N-dimethylmethanamine;tris(octadecanoate).
What is the SMILES notation for aluminum;N,N-dimethylmethanamine;tris(octadecanoate)?
The canonical SMILES for aluminum;N,N-dimethylmethanamine;tris(octadecanoate) is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CN(C)C.[Al+3].
What is the InChIKey of aluminum;N,N-dimethylmethanamine;tris(octadecanoate)?
The InChIKey is JARDIQUSOWGNQG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H36O2.C3H9N.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2)3;/h3*2-17H2,1H3,(H,19,20);1-3H3;/q;;;;+3/p-3.
What are the key properties of aluminum;N,N-dimethylmethanamine;tris(octadecanoate)?
aluminum;N,N-dimethylmethanamine;tris(octadecanoate) has a molecular weight of 936.52 g/mol, XLogP of 14.79, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;N,N-dimethylmethanamine;tris(octadecanoate) is sourced from PubChem (CID 174732556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).