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

C24H32N9O13Tb- — CID 139084630

IUPACterbium;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-].[Tb]
InChIInChI=1S/2C12H16N3O2.3NO3.Tb/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;
InChIKeyWHOJFENMFRGHNH-UHFFFAOYSA-N
MW813.49 g/mol
LogP2.66
Rot. Bonds2

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

terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate (PubChem CID 139084630) has the molecular formula C24H32N9O13Tb- and a molecular weight of 813.49 g/mol. Its IUPAC name is terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate.

Molecular Properties

Compound Nameterbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate
PubChem CID139084630
Molecular FormulaC24H32N9O13Tb-
Molecular Weight813.49 g/mol
Exact Mass813.14
IUPAC Nameterbium;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-].[Tb]
InChIInChI=1S/2C12H16N3O2.3NO3.Tb/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;
InChIKeyWHOJFENMFRGHNH-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 ≤ 500813.49
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 terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate?
The IUPAC name of terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate (CID 139084630) is terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate.
What is the SMILES notation for terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate?
The canonical SMILES for terbium;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-].[Tb].
What is the InChIKey of terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate?
The InChIKey is WHOJFENMFRGHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16N3O2.3NO3.Tb/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 terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate?
terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate has a molecular weight of 813.49 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 terbium;bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-2-ylimidazole-1,3-diium 1-oxide);trinitrate is sourced from PubChem (CID 139084630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).