2-hexyl-1-methyl-1H-imidazol-1-ium nitrate

C10H19N3O3 — CID 118062628

IUPAC2-hexyl-1-methyl-1H-imidazol-1-ium nitrate
SMILESCCCCCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-]
InChIInChI=1S/C10H18N2.NO3/c1-3-4-5-6-7-10-11-8-9-12(10)2;2-1(3)4/h8-9H,3-7H2,1-2H3;/q;-1/p+1
InChIKeyXXNNSOLZMIRQEH-UHFFFAOYSA-O
MW229.28 g/mol
LogP1.12
Rot. Bonds5

About 2-hexyl-1-methyl-1H-imidazol-1-ium nitrate

2-hexyl-1-methyl-1H-imidazol-1-ium nitrate (PubChem CID 118062628) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-hexyl-1-methyl-1H-imidazol-1-ium nitrate.

Molecular Properties

Compound Name2-hexyl-1-methyl-1H-imidazol-1-ium nitrate
PubChem CID118062628
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name2-hexyl-1-methyl-1H-imidazol-1-ium nitrate
SMILESCCCCCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-]
InChIInChI=1S/C10H18N2.NO3/c1-3-4-5-6-7-10-11-8-9-12(10)2;2-1(3)4/h8-9H,3-7H2,1-2H3;/q;-1/p+1
InChIKeyXXNNSOLZMIRQEH-UHFFFAOYSA-O
XLogP1.12
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.12
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

2-hexyl-1-methyl-1H-imidazol-1-ium iodide
CID 66652284
2-butyl-1-methyl-1H-imidazol-1-ium hydroxide
CID 66932678
2-hexyl-1-methyl-1H-imidazol-1-ium bromide
CID 68779090
2-decyl-1-methyl-1H-imidazol-1-ium bromide
CID 68784001
1-methyl-2-octyl-1H-imidazol-1-ium iodide
CID 117642599
2-butyl-1-methyl-1H-imidazol-1-ium nitrate
CID 117833753
1-hexyl-1H-imidazol-1-ium nitrate
CID 118061816
2-ethyl-1-methyl-1H-imidazol-1-ium nitrate
CID 118062902
2-ethyl-1-propyl-1H-imidazol-1-ium nitrate
CID 140673851
1-methyl-2-propyl-1H-imidazol-1-ium nitrate
CID 140673852
2-butyl-1-ethyl-1H-imidazol-1-ium nitrate
CID 140673857
1-methyl-2-pentyl-1H-imidazol-1-ium nitrate
CID 140673891

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-methyl-1H-imidazol-1-ium nitrate?
The IUPAC name of 2-hexyl-1-methyl-1H-imidazol-1-ium nitrate (CID 118062628) is 2-hexyl-1-methyl-1H-imidazol-1-ium nitrate.
What is the SMILES notation for 2-hexyl-1-methyl-1H-imidazol-1-ium nitrate?
The canonical SMILES for 2-hexyl-1-methyl-1H-imidazol-1-ium nitrate is CCCCCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-].
What is the InChIKey of 2-hexyl-1-methyl-1H-imidazol-1-ium nitrate?
The InChIKey is XXNNSOLZMIRQEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2.NO3/c1-3-4-5-6-7-10-11-8-9-12(10)2;2-1(3)4/h8-9H,3-7H2,1-2H3;/q;-1/p+1.
What are the key properties of 2-hexyl-1-methyl-1H-imidazol-1-ium nitrate?
2-hexyl-1-methyl-1H-imidazol-1-ium nitrate has a molecular weight of 229.28 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-methyl-1H-imidazol-1-ium nitrate is sourced from PubChem (CID 118062628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).