[(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane

C14H30NNiO4 — CID 161360280

IUPAC[(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane
SMILESCC(C)C[C@@H](C[CH-][OH+][O-])C[N+](=O)[O-].[CH2-]CC.[CH2-]CC.[Ni+3]
InChIInChI=1S/C8H16NO4.2C3H7.Ni/c1-7(2)5-8(3-4-13-12)6-9(10)11;2*1-3-2;/h4,7-8,13H,3,5-6H2,1-2H3;2*1,3H2,2H3;/q3*-1;+3/t8-;;;/m1.../s1
InChIKeyXEWQLEKBMPMIRE-VFIYQRISSA-N
MW335.09 g/mol
LogP3.30
Rot. Bonds7

About [(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane

[(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane (PubChem CID 161360280) has the molecular formula C14H30NNiO4 and a molecular weight of 335.09 g/mol. Its IUPAC name is [(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane.

Molecular Properties

Compound Name[(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane
PubChem CID161360280
Molecular FormulaC14H30NNiO4
Molecular Weight335.09 g/mol
Exact Mass334.15
IUPAC Name[(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane
SMILESCC(C)C[C@@H](C[CH-][OH+][O-])C[N+](=O)[O-].[CH2-]CC.[CH2-]CC.[Ni+3]
InChIInChI=1S/C8H16NO4.2C3H7.Ni/c1-7(2)5-8(3-4-13-12)6-9(10)11;2*1-3-2;/h4,7-8,13H,3,5-6H2,1-2H3;2*1,3H2,2H3;/q3*-1;+3/t8-;;;/m1.../s1
InChIKeyXEWQLEKBMPMIRE-VFIYQRISSA-N
XLogP3.30
TPSA79.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.09
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane?
The IUPAC name of [(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane (CID 161360280) is [(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane.
What is the SMILES notation for [(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane?
The canonical SMILES for [(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane is CC(C)C[C@@H](C[CH-][OH+][O-])C[N+](=O)[O-].[CH2-]CC.[CH2-]CC.[Ni+3].
What is the InChIKey of [(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane?
The InChIKey is XEWQLEKBMPMIRE-VFIYQRISSA-N. The full InChI is InChI=1S/C8H16NO4.2C3H7.Ni/c1-7(2)5-8(3-4-13-12)6-9(10)11;2*1-3-2;/h4,7-8,13H,3,5-6H2,1-2H3;2*1,3H2,2H3;/q3*-1;+3/t8-;;;/m1.../s1.
What are the key properties of [(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane?
[(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane has a molecular weight of 335.09 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-methyl-3-(nitromethyl)hexyl]-oxidooxidanium;nickel(3+);propane is sourced from PubChem (CID 161360280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).