3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium

C11H13N6+ — CID 163520644

IUPAC3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium
SMILESC[N+]#CC(C#N)N1CCN(C(C#N)C#N)CC1
InChIInChI=1S/C11H13N6/c1-15-9-11(8-14)17-4-2-16(3-5-17)10(6-12)7-13/h10-11H,2-5H2,1H3/q+1
InChIKeyUIIIFBDGYCORTB-UHFFFAOYSA-N
MW229.27 g/mol
LogP-0.13
Rot. Bonds2

About 3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium

3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium (PubChem CID 163520644) has the molecular formula C11H13N6+ and a molecular weight of 229.27 g/mol. Its IUPAC name is 3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium.

Molecular Properties

Compound Name3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium
PubChem CID163520644
Molecular FormulaC11H13N6+
Molecular Weight229.27 g/mol
Exact Mass229.12
IUPAC Name3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium
SMILESC[N+]#CC(C#N)N1CCN(C(C#N)C#N)CC1
InChIInChI=1S/C11H13N6/c1-15-9-11(8-14)17-4-2-16(3-5-17)10(6-12)7-13/h10-11H,2-5H2,1H3/q+1
InChIKeyUIIIFBDGYCORTB-UHFFFAOYSA-N
XLogP-0.13
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium 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 3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium?
The IUPAC name of 3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium (CID 163520644) is 3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium.
What is the SMILES notation for 3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium?
The canonical SMILES for 3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium is C[N+]#CC(C#N)N1CCN(C(C#N)C#N)CC1.
What is the InChIKey of 3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium?
The InChIKey is UIIIFBDGYCORTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N6/c1-15-9-11(8-14)17-4-2-16(3-5-17)10(6-12)7-13/h10-11H,2-5H2,1H3/q+1.
What are the key properties of 3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium?
3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium has a molecular weight of 229.27 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium is sourced from PubChem (CID 163520644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).