2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione

C20H28ClN3O2+2 — CID 9360867

IUPAC2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H26ClN3O2/c21-17-5-3-4-16(12-17)14-22-8-10-23(11-9-22)15-24-18(25)13-20(19(24)26)6-1-2-7-20/h3-5,12H,1-2,6-11,13-15H2/p+2
InChIKeyVGPNNAYMABLRSX-UHFFFAOYSA-P
MW377.92 g/mol
LogP-0.10
Rot. Bonds4

About 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 9360867) has the molecular formula C20H28ClN3O2+2 and a molecular weight of 377.92 g/mol. Its IUPAC name is 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID9360867
Molecular FormulaC20H28ClN3O2+2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H26ClN3O2/c21-17-5-3-4-16(12-17)14-22-8-10-23(11-9-22)15-24-18(25)13-20(19(24)26)6-1-2-7-20/h3-5,12H,1-2,6-11,13-15H2/p+2
InChIKeyVGPNNAYMABLRSX-UHFFFAOYSA-P
XLogP-0.10
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 9360867) is 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione is O=C1CC2(CCCC2)C(=O)N1C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is VGPNNAYMABLRSX-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26ClN3O2/c21-17-5-3-4-16(12-17)14-22-8-10-23(11-9-22)15-24-18(25)13-20(19(24)26)6-1-2-7-20/h3-5,12H,1-2,6-11,13-15H2/p+2.
What are the key properties of 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 377.92 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 9360867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).