1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine

C16H19N7O2 — CID 91444800

IUPAC1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine
SMILES[O-][NH+]1N=C(Nc2ccc(N3CCNCC3)nc2)[NH+]([O-])c2ccccc21
InChIInChI=1S/C16H19N7O2/c24-22-13-3-1-2-4-14(13)23(25)20-16(22)19-12-5-6-15(18-11-12)21-9-7-17-8-10-21/h1-6,11,17,22-23H,7-10H2,(H,19,20)
InChIKeyYQBQLJISWICKLE-UHFFFAOYSA-N
MW341.38 g/mol
LogP-1.08
Rot. Bonds2

About 1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine

1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 91444800) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound Name1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID91444800
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine
SMILES[O-][NH+]1N=C(Nc2ccc(N3CCNCC3)nc2)[NH+]([O-])c2ccccc21
InChIInChI=1S/C16H19N7O2/c24-22-13-3-1-2-4-14(13)23(25)20-16(22)19-12-5-6-15(18-11-12)21-9-7-17-8-10-21/h1-6,11,17,22-23H,7-10H2,(H,19,20)
InChIKeyYQBQLJISWICKLE-UHFFFAOYSA-N
XLogP-1.08
TPSA107.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine with MolForge

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Related Compounds

8-(2-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine
CID 118163030
1-[5-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride
CID 23133533
1-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine
CID 163230421
(6-piperazin-1-yl-3-pyridinyl)methanol
CID 23385573
N-(6-piperazin-1-yl-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70001265
1-[5-(2-fluorophenoxy)-2-pyridinyl]piperazine;hydrochloride
CID 70607093
1-(5-isocyano-2-pyridinyl)piperazine
CID 155632854
dimethyl-(6-piperazin-1-yl-3-pyridinyl)phosphane
CID 143709729
4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol
CID 18545602
2-(6-piperazin-1-yl-3-pyridinyl)-1,3,4-oxadiazole
CID 168889948
N-(6-piperazin-1-yl-3-pyridinyl)-1H-indole-6-carboxamide
CID 118227108
8-(3-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine
CID 118162900

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of 1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine (CID 91444800) is 1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for 1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for 1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine is [O-][NH+]1N=C(Nc2ccc(N3CCNCC3)nc2)[NH+]([O-])c2ccccc21.
What is the InChIKey of 1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is YQBQLJISWICKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2/c24-22-13-3-1-2-4-14(13)23(25)20-16(22)19-12-5-6-15(18-11-12)21-9-7-17-8-10-21/h1-6,11,17,22-23H,7-10H2,(H,19,20).
What are the key properties of 1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine?
1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 341.38 g/mol, XLogP of -1.08, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxido-N-(6-piperazin-1-yl-3-pyridinyl)-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 91444800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).