1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate

C8H16LaN5O9 — CID 174692909

IUPAC1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate
SMILESCCCCN1C=CN(C)C1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[La+3]
InChIInChI=1S/C8H16N2.La.3NO3/c1-3-4-5-10-7-6-9(2)8-10;;3*2-1(3)4/h6-7H,3-5,8H2,1-2H3;;;;/q;+3;3*-1
InChIKeyBHRFUFGZLSZFKT-UHFFFAOYSA-N
MW465.15 g/mol
LogP0.75
Rot. Bonds3

About 1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate

1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate (PubChem CID 174692909) has the molecular formula C8H16LaN5O9 and a molecular weight of 465.15 g/mol. Its IUPAC name is 1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate.

Molecular Properties

Compound Name1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate
PubChem CID174692909
Molecular FormulaC8H16LaN5O9
Molecular Weight465.15 g/mol
Exact Mass465.00
IUPAC Name1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate
SMILESCCCCN1C=CN(C)C1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[La+3]
InChIInChI=1S/C8H16N2.La.3NO3/c1-3-4-5-10-7-6-9(2)8-10;;3*2-1(3)4/h6-7H,3-5,8H2,1-2H3;;;;/q;+3;3*-1
InChIKeyBHRFUFGZLSZFKT-UHFFFAOYSA-N
XLogP0.75
TPSA205.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.15
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methyl-2H-imidazole
CID 10265934
1-hexyl-3-methyl-2H-imidazole;nitric acid
CID 170919718
1-butyl-3-methyl-2H-imidazole;molybdenum
CID 174105929
trisodium;1-butyl-3-methyl-2H-imidazole;phosphate
CID 174105917
tripotassium;1-butyl-3-methyl-2H-imidazole;hydride
CID 174886963
1-butyl-3-methyl-2H-imidazole;phosphane;hexahydrofluoride
CID 173166047
aluminum;1-butyl-3-methyl-2H-imidazole;trichloride;hydrochloride
CID 172848443
CID 174105864
CID 174105864
1-butyl-3-methyl-2H-imidazole;phosphorous acid
CID 174659773
CID 175550645
CID 175550645
zinc;1-butyl-3-methyl-2H-imidazole;ditetrafluoroborate
CID 175542670
1-hexyl-3-methyl-2H-imidazole
CID 18513318

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate?
The IUPAC name of 1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate (CID 174692909) is 1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate.
What is the SMILES notation for 1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate?
The canonical SMILES for 1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate is CCCCN1C=CN(C)C1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[La+3].
What is the InChIKey of 1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate?
The InChIKey is BHRFUFGZLSZFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2.La.3NO3/c1-3-4-5-10-7-6-9(2)8-10;;3*2-1(3)4/h6-7H,3-5,8H2,1-2H3;;;;/q;+3;3*-1.
What are the key properties of 1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate?
1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate has a molecular weight of 465.15 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate is sourced from PubChem (CID 174692909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).