1-butyl-4H-imidazol-4-ide

C7H11N2- — CID 123734320

IUPAC1-butyl-4H-imidazol-4-ide
SMILESCCCCn1c[c-]nc1
InChIInChI=1S/C7H11N2/c1-2-3-5-9-6-4-8-7-9/h6-7H,2-3,5H2,1H3/q-1
InChIKeyVLWMONZRQDNXPQ-UHFFFAOYSA-N
MW123.18 g/mol
LogP1.48
Rot. Bonds3

About 1-butyl-4H-imidazol-4-ide

1-butyl-4H-imidazol-4-ide (PubChem CID 123734320) has the molecular formula C7H11N2- and a molecular weight of 123.18 g/mol. Its IUPAC name is 1-butyl-4H-imidazol-4-ide.

Molecular Properties

Compound Name1-butyl-4H-imidazol-4-ide
PubChem CID123734320
Molecular FormulaC7H11N2-
Molecular Weight123.18 g/mol
Exact Mass123.09
IUPAC Name1-butyl-4H-imidazol-4-ide
SMILESCCCCn1c[c-]nc1
InChIInChI=1S/C7H11N2/c1-2-3-5-9-6-4-8-7-9/h6-7H,2-3,5H2,1H3/q-1
InChIKeyVLWMONZRQDNXPQ-UHFFFAOYSA-N
XLogP1.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-Dimethylimidazol-1-ium
CID 10397703
N-methyl-N-butyl imidazolium iodide
CID 21977609
1-Butyl-1-methylimidazol-1-ium bromide
CID 9855928
1-Butyl-1-methylimidazol-1-ium
CID 9855929
1-Ethenyl-1-methylimidazol-1-ium
CID 10130029
1-Butyl-1-methylimidazolium chloride
CID 11019372
1-Ethyl-1-methylimidazol-1-ium chloride
CID 14324718
1-Ethyl-1-methylimidazol-1-ium
CID 14324719
1-Ethenyl-1-ethylimidazol-1-ium
CID 17778815
1,1-Dipropylimidazol-1-ium
CID 17814186
1,1-Dibutylimidazol-1-ium
CID 17814187
1-Ethyl-1-methylimidazol-1-ium iodide
CID 17862776

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4H-imidazol-4-ide?
The IUPAC name of 1-butyl-4H-imidazol-4-ide (CID 123734320) is 1-butyl-4H-imidazol-4-ide.
What is the SMILES notation for 1-butyl-4H-imidazol-4-ide?
The canonical SMILES for 1-butyl-4H-imidazol-4-ide is CCCCn1c[c-]nc1.
What is the InChIKey of 1-butyl-4H-imidazol-4-ide?
The InChIKey is VLWMONZRQDNXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2/c1-2-3-5-9-6-4-8-7-9/h6-7H,2-3,5H2,1H3/q-1.
What are the key properties of 1-butyl-4H-imidazol-4-ide?
1-butyl-4H-imidazol-4-ide has a molecular weight of 123.18 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4H-imidazol-4-ide is sourced from PubChem (CID 123734320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).