bis(3-(dioctylamino)propanoate);nickel(2+)

C38H76N2NiO4 — CID 88802557

IUPACbis(3-(dioctylamino)propanoate);nickel(2+)
SMILESCCCCCCCCN(CCCCCCCC)CCC(=O)[O-].CCCCCCCCN(CCCCCCCC)CCC(=O)[O-].[Ni+2]
InChIInChI=1S/2C19H39NO2.Ni/c2*1-3-5-7-9-11-13-16-20(18-15-19(21)22)17-14-12-10-8-6-4-2;/h2*3-18H2,1-2H3,(H,21,22);/q;;+2/p-2
InChIKeyBNBIBGYLFYMEIU-UHFFFAOYSA-L
MW683.73 g/mol
LogP8.30
Rot. Bonds34

About bis(3-(dioctylamino)propanoate);nickel(2+)

bis(3-(dioctylamino)propanoate);nickel(2+) (PubChem CID 88802557) has the molecular formula C38H76N2NiO4 and a molecular weight of 683.73 g/mol. Its IUPAC name is bis(3-(dioctylamino)propanoate);nickel(2+).

Molecular Properties

Compound Namebis(3-(dioctylamino)propanoate);nickel(2+)
PubChem CID88802557
Molecular FormulaC38H76N2NiO4
Molecular Weight683.73 g/mol
Exact Mass682.52
IUPAC Namebis(3-(dioctylamino)propanoate);nickel(2+)
SMILESCCCCCCCCN(CCCCCCCC)CCC(=O)[O-].CCCCCCCCN(CCCCCCCC)CCC(=O)[O-].[Ni+2]
InChIInChI=1S/2C19H39NO2.Ni/c2*1-3-5-7-9-11-13-16-20(18-15-19(21)22)17-14-12-10-8-6-4-2;/h2*3-18H2,1-2H3,(H,21,22);/q;;+2/p-2
InChIKeyBNBIBGYLFYMEIU-UHFFFAOYSA-L
XLogP8.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.73
LogP ≤ 58.30
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

sodium 3-[di(tridecyl)amino]propanoate
CID 101313710
lithium 3-[di(tetracosyl)amino]propanoate
CID 101313807
sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate
CID 91864467
potassium 3-(didecylamino)propanoate
CID 101313684
calcium bis(5-[di(henicosyl)amino]pentanoate)
CID 101314318
calcium bis(6-[di(tricosyl)amino]hexanoate)
CID 101314752
potassium 6-[di(nonadecyl)amino]hexanoate
CID 101314650
sodium 4-(dioctylamino)butanoate
CID 101313458
calcium bis(7-(dioctylamino)heptanoate)
CID 101313533
calcium bis(5-(dioctadecylamino)pentanoate)
CID 101314258
lithium 5-(dioctylamino)pentanoate
CID 101313475
potassium 4-(dihexadecylamino)butanoate
CID 101313936

Frequently Asked Questions

What is the IUPAC name of bis(3-(dioctylamino)propanoate);nickel(2+)?
The IUPAC name of bis(3-(dioctylamino)propanoate);nickel(2+) (CID 88802557) is bis(3-(dioctylamino)propanoate);nickel(2+).
What is the SMILES notation for bis(3-(dioctylamino)propanoate);nickel(2+)?
The canonical SMILES for bis(3-(dioctylamino)propanoate);nickel(2+) is CCCCCCCCN(CCCCCCCC)CCC(=O)[O-].CCCCCCCCN(CCCCCCCC)CCC(=O)[O-].[Ni+2].
What is the InChIKey of bis(3-(dioctylamino)propanoate);nickel(2+)?
The InChIKey is BNBIBGYLFYMEIU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H39NO2.Ni/c2*1-3-5-7-9-11-13-16-20(18-15-19(21)22)17-14-12-10-8-6-4-2;/h2*3-18H2,1-2H3,(H,21,22);/q;;+2/p-2.
What are the key properties of bis(3-(dioctylamino)propanoate);nickel(2+)?
bis(3-(dioctylamino)propanoate);nickel(2+) has a molecular weight of 683.73 g/mol, XLogP of 8.30, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(dioctylamino)propanoate);nickel(2+) is sourced from PubChem (CID 88802557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).