holmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate

C24H32HoN9O13- — CID 139083604

IUPACholmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate
SMILESCC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ho]
InChIInChI=1S/2C12H16N3O2.Ho.3NO3/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;;3*2-1(3)4/h2*5-8H,1-4H3;;;;/q2*+1;;3*-1
InChIKeyKOPCMSGVRYGKOO-UHFFFAOYSA-N
MW819.50 g/mol
LogP2.66
Rot. Bonds2

About holmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate

holmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate (PubChem CID 139083604) has the molecular formula C24H32HoN9O13- and a molecular weight of 819.50 g/mol. Its IUPAC name is holmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate.

Molecular Properties

Compound Nameholmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate
PubChem CID139083604
Molecular FormulaC24H32HoN9O13-
Molecular Weight819.50 g/mol
Exact Mass819.14
IUPAC Nameholmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate
SMILESCC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ho]
InChIInChI=1S/2C12H16N3O2.Ho.3NO3/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;;3*2-1(3)4/h2*5-8H,1-4H3;;;;/q2*+1;;3*-1
InChIKeyKOPCMSGVRYGKOO-UHFFFAOYSA-N
XLogP2.66
TPSA316.68 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of holmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate?
The IUPAC name of holmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate (CID 139083604) is holmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate.
What is the SMILES notation for holmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate?
The canonical SMILES for holmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate is CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccccn2)=[N+]([O-])C1(C)C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ho].
What is the InChIKey of holmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate?
The InChIKey is KOPCMSGVRYGKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16N3O2.Ho.3NO3/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-7-5-6-8-13-9;;3*2-1(3)4/h2*5-8H,1-4H3;;;;/q2*+1;;3*-1.
What are the key properties of holmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate?
holmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate has a molecular weight of 819.50 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for holmium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate is sourced from PubChem (CID 139083604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).