cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium

C8H11N5 — CID 11159638

IUPACcyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.N#CN=C=[N-]
InChIInChI=1S/C6H11N2.C2N3/c1-3-8-5-4-7(2)6-8;3-1-5-2-4/h4-6H,3H2,1-2H3;/q+1;-1
InChIKeyMKHFCTXNDRMIDR-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.54
Rot. Bonds1

About cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium

cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium (PubChem CID 11159638) has the molecular formula C8H11N5 and a molecular weight of 177.21 g/mol. Its IUPAC name is cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Namecyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium
PubChem CID11159638
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC Namecyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.N#CN=C=[N-]
InChIInChI=1S/C6H11N2.C2N3/c1-3-8-5-4-7(2)6-8;3-1-5-2-4/h4-6H,3H2,1-2H3;/q+1;-1
InChIKeyMKHFCTXNDRMIDR-UHFFFAOYSA-N
XLogP0.54
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium (CID 11159638) is cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1.N#CN=C=[N-].
What is the InChIKey of cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is MKHFCTXNDRMIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2.C2N3/c1-3-8-5-4-7(2)6-8;3-1-5-2-4/h4-6H,3H2,1-2H3;/q+1;-1.
What are the key properties of cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium?
cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 177.21 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanoiminomethylideneazanide;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 11159638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).