2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile

C9H15N4+ — CID 22061662

IUPAC2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile
SMILESC[N+]1(CC#N)CCN(CC#N)CC1
InChIInChI=1S/C9H15N4/c1-13(7-3-11)8-5-12(4-2-10)6-9-13/h4-9H2,1H3/q+1
InChIKeyAOCXSKHYGWBBNS-UHFFFAOYSA-N
MW179.25 g/mol
LogP-0.20
Rot. Bonds2

About 2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile

2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile (PubChem CID 22061662) has the molecular formula C9H15N4+ and a molecular weight of 179.25 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile
PubChem CID22061662
Molecular FormulaC9H15N4+
Molecular Weight179.25 g/mol
Exact Mass179.13
IUPAC Name2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile
SMILESC[N+]1(CC#N)CCN(CC#N)CC1
InChIInChI=1S/C9H15N4/c1-13(7-3-11)8-5-12(4-2-10)6-9-13/h4-9H2,1H3/q+1
InChIKeyAOCXSKHYGWBBNS-UHFFFAOYSA-N
XLogP-0.20
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile 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 2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile?
The IUPAC name of 2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile (CID 22061662) is 2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile is C[N+]1(CC#N)CCN(CC#N)CC1.
What is the InChIKey of 2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile?
The InChIKey is AOCXSKHYGWBBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N4/c1-13(7-3-11)8-5-12(4-2-10)6-9-13/h4-9H2,1H3/q+1.
What are the key properties of 2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile?
2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile has a molecular weight of 179.25 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)-4-methylpiperazin-4-ium-1-yl]acetonitrile is sourced from PubChem (CID 22061662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).