2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione

C18H26N4O2+2 — CID 9243472

IUPAC2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H24N4O2/c23-16-13-18(6-2-3-7-18)17(24)22(16)14-20-9-11-21(12-10-20)15-5-1-4-8-19-15/h1,4-5,8H,2-3,6-7,9-14H2/p+2
InChIKeyXNEPRVKKHJBJMF-UHFFFAOYSA-P
MW330.43 g/mol
LogP-0.52
Rot. Bonds3

About 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 9243472) has the molecular formula C18H26N4O2+2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID9243472
Molecular FormulaC18H26N4O2+2
Molecular Weight330.43 g/mol
Exact Mass330.20
IUPAC Name2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H24N4O2/c23-16-13-18(6-2-3-7-18)17(24)22(16)14-20-9-11-21(12-10-20)15-5-1-4-8-19-15/h1,4-5,8H,2-3,6-7,9-14H2/p+2
InChIKeyXNEPRVKKHJBJMF-UHFFFAOYSA-P
XLogP-0.52
TPSA59.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione 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-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 9243472) is 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione is O=C1CC2(CCCC2)C(=O)N1C[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is XNEPRVKKHJBJMF-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H24N4O2/c23-16-13-18(6-2-3-7-18)17(24)22(16)14-20-9-11-21(12-10-20)15-5-1-4-8-19-15/h1,4-5,8H,2-3,6-7,9-14H2/p+2.
What are the key properties of 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 330.43 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 9243472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).