3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide

C10H15N5 — CID 176652136

IUPAC3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide
SMILESCCCC[n+]1c[nH]c(C)c1.N#CN=C=[N-]
InChIInChI=1S/C8H14N2.C2N3/c1-3-4-5-10-6-8(2)9-7-10;3-1-5-2-4/h6-7H,3-5H2,1-2H3;/q;-1/p+1
InChIKeyCOAYOZIZLLUYRX-UHFFFAOYSA-O
MW205.26 g/mol
LogP1.62
Rot. Bonds3

About 3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide

3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide (PubChem CID 176652136) has the molecular formula C10H15N5 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide.

Molecular Properties

Compound Name3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide
PubChem CID176652136
Molecular FormulaC10H15N5
Molecular Weight205.26 g/mol
Exact Mass205.13
IUPAC Name3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide
SMILESCCCC[n+]1c[nH]c(C)c1.N#CN=C=[N-]
InChIInChI=1S/C8H14N2.C2N3/c1-3-4-5-10-6-8(2)9-7-10;3-1-5-2-4/h6-7H,3-5H2,1-2H3;/q;-1/p+1
InChIKeyCOAYOZIZLLUYRX-UHFFFAOYSA-O
XLogP1.62
TPSA78.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide?
The IUPAC name of 3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide (CID 176652136) is 3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide.
What is the SMILES notation for 3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide?
The canonical SMILES for 3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide is CCCC[n+]1c[nH]c(C)c1.N#CN=C=[N-].
What is the InChIKey of 3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide?
The InChIKey is COAYOZIZLLUYRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2.C2N3/c1-3-4-5-10-6-8(2)9-7-10;3-1-5-2-4/h6-7H,3-5H2,1-2H3;/q;-1/p+1.
What are the key properties of 3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide?
3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide has a molecular weight of 205.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-methyl-1H-imidazol-3-ium;cyanoiminomethylideneazanide is sourced from PubChem (CID 176652136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).