1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium

C7H14N2O — CID 57468056

IUPAC1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium
SMILESCC(C)C[N+]1([O-])C=NCC1
InChIInChI=1S/C7H14N2O/c1-7(2)5-9(10)4-3-8-6-9/h6-7H,3-5H2,1-2H3
InChIKeyNZGICQCOTJWZPW-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.00
Rot. Bonds2

About 1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium

1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium (PubChem CID 57468056) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium
PubChem CID57468056
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium
SMILESCC(C)C[N+]1([O-])C=NCC1
InChIInChI=1S/C7H14N2O/c1-7(2)5-9(10)4-3-8-6-9/h6-7H,3-5H2,1-2H3
InChIKeyNZGICQCOTJWZPW-UHFFFAOYSA-N
XLogP1.00
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium (CID 57468056) is 1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium is CC(C)C[N+]1([O-])C=NCC1.
What is the InChIKey of 1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium?
The InChIKey is NZGICQCOTJWZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O/c1-7(2)5-9(10)4-3-8-6-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium?
1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium has a molecular weight of 142.20 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-1-oxido-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 57468056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).