2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione

C20H20N3O2+ — CID 6956712

IUPAC2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione
SMILESCC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H19N3O2/c1-14(18-19(24)15-6-2-3-7-16(15)20(18)25)22-10-12-23(13-11-22)17-8-4-5-9-21-17/h2-9H,10-13H2,1H3/p+1
InChIKeyLORLWUYVUNESLV-UHFFFAOYSA-O
MW334.40 g/mol
LogP1.98
Rot. Bonds2

About 2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione

2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione (PubChem CID 6956712) has the molecular formula C20H20N3O2+ and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione
PubChem CID6956712
Molecular FormulaC20H20N3O2+
Molecular Weight334.40 g/mol
Exact Mass334.16
IUPAC Name2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione
SMILESCC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H19N3O2/c1-14(18-19(24)15-6-2-3-7-16(15)20(18)25)22-10-12-23(13-11-22)17-8-4-5-9-21-17/h2-9H,10-13H2,1H3/p+1
InChIKeyLORLWUYVUNESLV-UHFFFAOYSA-O
XLogP1.98
TPSA54.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione?
The IUPAC name of 2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione (CID 6956712) is 2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione.
What is the SMILES notation for 2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione?
The canonical SMILES for 2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione is CC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione?
The InChIKey is LORLWUYVUNESLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N3O2/c1-14(18-19(24)15-6-2-3-7-16(15)20(18)25)22-10-12-23(13-11-22)17-8-4-5-9-21-17/h2-9H,10-13H2,1H3/p+1.
What are the key properties of 2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione?
2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione has a molecular weight of 334.40 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethylidene]indene-1,3-dione is sourced from PubChem (CID 6956712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).