1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine

C8H16N3+ — CID 174302746

IUPAC1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine
SMILES[H]/N=C(\CC)N1CC[N+](=C)CC1
InChIInChI=1S/C8H16N3/c1-3-8(9)11-6-4-10(2)5-7-11/h9H,2-7H2,1H3/q+1/b9-8+
InChIKeyVXEILSZTDMEMFG-CMDGGOBGSA-N
MW154.24 g/mol
LogP0.40
Rot. Bonds1

About 1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine

1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine (PubChem CID 174302746) has the molecular formula C8H16N3+ and a molecular weight of 154.24 g/mol. Its IUPAC name is 1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine.

Molecular Properties

Compound Name1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine
PubChem CID174302746
Molecular FormulaC8H16N3+
Molecular Weight154.24 g/mol
Exact Mass154.13
IUPAC Name1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine
SMILES[H]/N=C(\CC)N1CC[N+](=C)CC1
InChIInChI=1S/C8H16N3/c1-3-8(9)11-6-4-10(2)5-7-11/h9H,2-7H2,1H3/q+1/b9-8+
InChIKeyVXEILSZTDMEMFG-CMDGGOBGSA-N
XLogP0.40
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine 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 1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine?
The IUPAC name of 1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine (CID 174302746) is 1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine.
What is the SMILES notation for 1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine?
The canonical SMILES for 1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine is [H]/N=C(\CC)N1CC[N+](=C)CC1.
What is the InChIKey of 1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine?
The InChIKey is VXEILSZTDMEMFG-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H16N3/c1-3-8(9)11-6-4-10(2)5-7-11/h9H,2-7H2,1H3/q+1/b9-8+.
What are the key properties of 1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine?
1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine has a molecular weight of 154.24 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylidenepiperazin-4-ium-1-yl)propan-1-imine is sourced from PubChem (CID 174302746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).