bis(2,6-diaminohexanoate);nickel(2+)

C12H26N4NiO4 — CID 175523935

IUPACbis(2,6-diaminohexanoate);nickel(2+)
SMILESNCCCCC(N)C(=O)[O-].NCCCCC(N)C(=O)[O-].[Ni+2]
InChIInChI=1S/2C6H14N2O2.Ni/c2*7-4-2-1-3-5(8)6(9)10;/h2*5H,1-4,7-8H2,(H,9,10);/q;;+2/p-2
InChIKeyGBTDUWBPZYEBJR-UHFFFAOYSA-L
MW349.06 g/mol
LogP-3.62
Rot. Bonds10

About bis(2,6-diaminohexanoate);nickel(2+)

bis(2,6-diaminohexanoate);nickel(2+) (PubChem CID 175523935) has the molecular formula C12H26N4NiO4 and a molecular weight of 349.06 g/mol. Its IUPAC name is bis(2,6-diaminohexanoate);nickel(2+).

Molecular Properties

Compound Namebis(2,6-diaminohexanoate);nickel(2+)
PubChem CID175523935
Molecular FormulaC12H26N4NiO4
Molecular Weight349.06 g/mol
Exact Mass348.13
IUPAC Namebis(2,6-diaminohexanoate);nickel(2+)
SMILESNCCCCC(N)C(=O)[O-].NCCCCC(N)C(=O)[O-].[Ni+2]
InChIInChI=1S/2C6H14N2O2.Ni/c2*7-4-2-1-3-5(8)6(9)10;/h2*5H,1-4,7-8H2,(H,9,10);/q;;+2/p-2
InChIKeyGBTDUWBPZYEBJR-UHFFFAOYSA-L
XLogP-3.62
TPSA184.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.06
LogP ≤ 5-3.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

lithium (2S)-2,6-diaminohexanoate
CID 87930747
dipotassium bis((2S)-2,6-diaminohexanoate)
CID 142684658
calcium;(2S)-2,6-diaminohexanoic acid;carbonate
CID 162223236
(2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium
CID 162716509
(2S)-2,6-diaminohexanoate;dodecyl(trimethyl)azanium
CID 171776239
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+)
CID 173057633
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889
sodium 2,6-diaminohexanoic acid
CID 18320454
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360

Frequently Asked Questions

What is the IUPAC name of bis(2,6-diaminohexanoate);nickel(2+)?
The IUPAC name of bis(2,6-diaminohexanoate);nickel(2+) (CID 175523935) is bis(2,6-diaminohexanoate);nickel(2+).
What is the SMILES notation for bis(2,6-diaminohexanoate);nickel(2+)?
The canonical SMILES for bis(2,6-diaminohexanoate);nickel(2+) is NCCCCC(N)C(=O)[O-].NCCCCC(N)C(=O)[O-].[Ni+2].
What is the InChIKey of bis(2,6-diaminohexanoate);nickel(2+)?
The InChIKey is GBTDUWBPZYEBJR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H14N2O2.Ni/c2*7-4-2-1-3-5(8)6(9)10;/h2*5H,1-4,7-8H2,(H,9,10);/q;;+2/p-2.
What are the key properties of bis(2,6-diaminohexanoate);nickel(2+)?
bis(2,6-diaminohexanoate);nickel(2+) has a molecular weight of 349.06 g/mol, XLogP of -3.62, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-diaminohexanoate);nickel(2+) is sourced from PubChem (CID 175523935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).