3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione

C21H20N6O3 — CID 70837407

IUPAC3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1n(CCN1CCN(c3ccccn3)CC1)n[n+]2[O-]
InChIInChI=1S/C21H20N6O3/c28-20-15-5-1-2-6-16(15)21(29)19-18(20)26(23-27(19)30)14-11-24-9-12-25(13-10-24)17-7-3-4-8-22-17/h1-8H,9-14H2
InChIKeyDZBAQPKUCOOMQP-UHFFFAOYSA-N
MW404.43 g/mol
LogP0.51
Rot. Bonds4

About 3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione

3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione (PubChem CID 70837407) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione.

Molecular Properties

Compound Name3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione
PubChem CID70837407
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1n(CCN1CCN(c3ccccn3)CC1)n[n+]2[O-]
InChIInChI=1S/C21H20N6O3/c28-20-15-5-1-2-6-16(15)21(29)19-18(20)26(23-27(19)30)14-11-24-9-12-25(13-10-24)17-7-3-4-8-22-17/h1-8H,9-14H2
InChIKeyDZBAQPKUCOOMQP-UHFFFAOYSA-N
XLogP0.51
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione
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3-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-d]pyrimidin-3-ium
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CID 19027040
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
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3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
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1-(3-nitroso-3-phenylpropyl)-4-pyridin-2-ylpiperazine
CID 91224251

Frequently Asked Questions

What is the IUPAC name of 3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione?
The IUPAC name of 3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione (CID 70837407) is 3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione.
What is the SMILES notation for 3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione?
The canonical SMILES for 3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione is O=C1c2ccccc2C(=O)c2c1n(CCN1CCN(c3ccccn3)CC1)n[n+]2[O-].
What is the InChIKey of 3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione?
The InChIKey is DZBAQPKUCOOMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c28-20-15-5-1-2-6-16(15)21(29)19-18(20)26(23-27(19)30)14-11-24-9-12-25(13-10-24)17-7-3-4-8-22-17/h1-8H,9-14H2.
What are the key properties of 3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione?
3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione has a molecular weight of 404.43 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[f]benzotriazol-3-ium-4,9-dione is sourced from PubChem (CID 70837407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).