indium(3+);tris(nonadecanoate)

C57H111InO6 — CID 175734096

IUPACindium(3+);tris(nonadecanoate)
SMILESCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCC(=O)[O-].[In+3]
InChIInChI=1S/3C19H38O2.In/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;/h3*2-18H2,1H3,(H,20,21);/q;;;+3/p-3
InChIKeyZDNIJLOFBINWCL-UHFFFAOYSA-K
MW1007.33 g/mol
LogP15.78
Rot. Bonds51

About indium(3+);tris(nonadecanoate)

indium(3+);tris(nonadecanoate) (PubChem CID 175734096) has the molecular formula C57H111InO6 and a molecular weight of 1007.33 g/mol. Its IUPAC name is indium(3+);tris(nonadecanoate).

Molecular Properties

Compound Nameindium(3+);tris(nonadecanoate)
PubChem CID175734096
Molecular FormulaC57H111InO6
Molecular Weight1007.33 g/mol
Exact Mass1006.74
IUPAC Nameindium(3+);tris(nonadecanoate)
SMILESCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCC(=O)[O-].[In+3]
InChIInChI=1S/3C19H38O2.In/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;/h3*2-18H2,1H3,(H,20,21);/q;;;+3/p-3
InChIKeyZDNIJLOFBINWCL-UHFFFAOYSA-K
XLogP15.78
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.33
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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calcium;hexadecanoate;octadecanoate
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Frequently Asked Questions

What is the IUPAC name of indium(3+);tris(nonadecanoate)?
The IUPAC name of indium(3+);tris(nonadecanoate) (CID 175734096) is indium(3+);tris(nonadecanoate).
What is the SMILES notation for indium(3+);tris(nonadecanoate)?
The canonical SMILES for indium(3+);tris(nonadecanoate) is CCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCC(=O)[O-].[In+3].
What is the InChIKey of indium(3+);tris(nonadecanoate)?
The InChIKey is ZDNIJLOFBINWCL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C19H38O2.In/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;/h3*2-18H2,1H3,(H,20,21);/q;;;+3/p-3.
What are the key properties of indium(3+);tris(nonadecanoate)?
indium(3+);tris(nonadecanoate) has a molecular weight of 1007.33 g/mol, XLogP of 15.78, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for indium(3+);tris(nonadecanoate) is sourced from PubChem (CID 175734096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).