2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide

C10H15N5 — CID 140664842

IUPAC2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide
SMILESCCCCC1=NC=C[NH+]1C.N#CN=C=[N-]
InChIInChI=1S/C8H14N2.C2N3/c1-3-4-5-8-9-6-7-10(8)2;3-1-5-2-4/h6-7H,3-5H2,1-2H3;/q;-1/p+1
InChIKeySSBSRBZRDRZESB-UHFFFAOYSA-O
MW205.26 g/mol
LogP0.79
Rot. Bonds3

About 2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide

2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide (PubChem CID 140664842) has the molecular formula C10H15N5 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide.

Molecular Properties

Compound Name2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide
PubChem CID140664842
Molecular FormulaC10H15N5
Molecular Weight205.26 g/mol
Exact Mass205.13
IUPAC Name2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide
SMILESCCCCC1=NC=C[NH+]1C.N#CN=C=[N-]
InChIInChI=1S/C8H14N2.C2N3/c1-3-4-5-8-9-6-7-10(8)2;3-1-5-2-4/h6-7H,3-5H2,1-2H3;/q;-1/p+1
InChIKeySSBSRBZRDRZESB-UHFFFAOYSA-O
XLogP0.79
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium
CID 20776929
2-butyl-1-methyl-1H-imidazol-1-ium chloride
CID 66620565
2-butyl-1-methyl-1H-imidazol-1-ium bromide
CID 66620666
2-ethyl-1-methyl-1H-imidazol-1-ium bromide
CID 66639976
2-hexyl-1-methyl-1H-imidazol-1-ium iodide
CID 66652284
2-butyl-1-methyl-1H-imidazol-1-ium iodide
CID 66714320
2-ethyl-1-methyl-1H-imidazol-1-ium chloride
CID 66778723
3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide
CID 66882482
2-butyl-1-methyl-1H-imidazol-1-ium hydroxide
CID 66932678
1-methyl-2-propyl-1H-imidazol-1-ium iodide
CID 66955139
2-butyl-1-ethyl-1H-imidazol-1-ium chloride
CID 68448346
2-hexyl-1-methyl-1H-imidazol-1-ium bromide
CID 68779090

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide?
The IUPAC name of 2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide (CID 140664842) is 2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide.
What is the SMILES notation for 2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide?
The canonical SMILES for 2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide is CCCCC1=NC=C[NH+]1C.N#CN=C=[N-].
What is the InChIKey of 2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide?
The InChIKey is SSBSRBZRDRZESB-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2.C2N3/c1-3-4-5-8-9-6-7-10(8)2;3-1-5-2-4/h6-7H,3-5H2,1-2H3;/q;-1/p+1.
What are the key properties of 2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide?
2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide has a molecular weight of 205.26 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide is sourced from PubChem (CID 140664842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).