1-hexyl-1H-imidazol-1-ium nitrate

C9H17N3O3 — CID 118061816

IUPAC1-hexyl-1H-imidazol-1-ium nitrate
SMILESCCCCCC[NH+]1C=CN=C1.O=[N+]([O-])[O-]
InChIInChI=1S/C9H16N2.NO3/c1-2-3-4-5-7-11-8-6-10-9-11;2-1(3)4/h6,8-9H,2-5,7H2,1H3;/q;-1/p+1
InChIKeyBBRYFDBSCDCSIK-UHFFFAOYSA-O
MW215.25 g/mol
LogP0.73
Rot. Bonds5

About 1-hexyl-1H-imidazol-1-ium nitrate

1-hexyl-1H-imidazol-1-ium nitrate (PubChem CID 118061816) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-hexyl-1H-imidazol-1-ium nitrate.

Molecular Properties

Compound Name1-hexyl-1H-imidazol-1-ium nitrate
PubChem CID118061816
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name1-hexyl-1H-imidazol-1-ium nitrate
SMILESCCCCCC[NH+]1C=CN=C1.O=[N+]([O-])[O-]
InChIInChI=1S/C9H16N2.NO3/c1-2-3-4-5-7-11-8-6-10-9-11;2-1(3)4/h6,8-9H,2-5,7H2,1H3;/q;-1/p+1
InChIKeyBBRYFDBSCDCSIK-UHFFFAOYSA-O
XLogP0.73
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-1H-imidazol-1-ium chloride
CID 69016390
2-butyl-1-methyl-1H-imidazol-1-ium nitrate
CID 117833753
1-hexyl-1H-imidazol-1-ium iodide
CID 117952792
2-hexyl-1-methyl-1H-imidazol-1-ium nitrate
CID 118062628
2-butyl-1-ethyl-1H-imidazol-1-ium nitrate
CID 140673857
1-methyl-2-pentyl-1H-imidazol-1-ium nitrate
CID 140673891
1-pentyl-1H-imidazol-1-ium nitrate
CID 20112017

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1H-imidazol-1-ium nitrate?
The IUPAC name of 1-hexyl-1H-imidazol-1-ium nitrate (CID 118061816) is 1-hexyl-1H-imidazol-1-ium nitrate.
What is the SMILES notation for 1-hexyl-1H-imidazol-1-ium nitrate?
The canonical SMILES for 1-hexyl-1H-imidazol-1-ium nitrate is CCCCCC[NH+]1C=CN=C1.O=[N+]([O-])[O-].
What is the InChIKey of 1-hexyl-1H-imidazol-1-ium nitrate?
The InChIKey is BBRYFDBSCDCSIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2.NO3/c1-2-3-4-5-7-11-8-6-10-9-11;2-1(3)4/h6,8-9H,2-5,7H2,1H3;/q;-1/p+1.
What are the key properties of 1-hexyl-1H-imidazol-1-ium nitrate?
1-hexyl-1H-imidazol-1-ium nitrate has a molecular weight of 215.25 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1H-imidazol-1-ium nitrate is sourced from PubChem (CID 118061816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).