1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide

C13H18N4 — CID 134716231

IUPAC1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide
SMILESCCCCn1cc[n+](C)c1.[N-]=C=C1C=CC=N1
InChIInChI=1S/C8H15N2.C5H3N2/c1-3-4-5-10-7-6-9(2)8-10;6-4-5-2-1-3-7-5/h6-8H,3-5H2,1-2H3;1-3H/q+1;-1
InChIKeyGLXDOEKYJIVVLN-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.86
Rot. Bonds3

About 1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide

1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide (PubChem CID 134716231) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide
PubChem CID134716231
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide
SMILESCCCCn1cc[n+](C)c1.[N-]=C=C1C=CC=N1
InChIInChI=1S/C8H15N2.C5H3N2/c1-3-4-5-10-7-6-9(2)8-10;6-4-5-2-1-3-7-5/h6-8H,3-5H2,1-2H3;1-3H/q+1;-1
InChIKeyGLXDOEKYJIVVLN-UHFFFAOYSA-N
XLogP1.86
TPSA43.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-allyl-1H-imidazole
CID 35794
1-Butyl-3-methylimidazolium
CID 2734162
1-Butyl-3-methylimidazolium Dicyanamide
CID 11171745
1-Allyl-3-methylimidazolium chloride
CID 11321106
N-(dimethylallyl)imidazole
CID 57339814
4-imidazol-1-yl-1-methyl-3,6-dihydro-2H-pyridine
CID 10678575
N-isopropenylimidazole
CID 12647617
1-Allyl-3-methylimidazolium bromide
CID 11229454
1-Allyl-3-methylimidazolium iodide
CID 12392665
1-Allyl-3-methylimidazolium dicyanamide
CID 71310877
3-Allyl-1-vinyl-1H-imidazol-3-ium Chloride
CID 87575063
1-Butyl-3-ethylimidazolium bromide
CID 87754289

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide (CID 134716231) is 1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide is CCCCn1cc[n+](C)c1.[N-]=C=C1C=CC=N1.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide?
The InChIKey is GLXDOEKYJIVVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2.C5H3N2/c1-3-4-5-10-7-6-9(2)8-10;6-4-5-2-1-3-7-5/h6-8H,3-5H2,1-2H3;1-3H/q+1;-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide?
1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide has a molecular weight of 230.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;pyrrol-2-ylidenemethylideneazanide is sourced from PubChem (CID 134716231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).