3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one

C20H25N5O+2 — CID 9171142

IUPAC3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccccc1C[NH+]1CC[NH+](Cn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C20H23N5O/c1-16-6-2-3-7-17(16)14-23-10-12-24(13-11-23)15-25-20(26)18-8-4-5-9-19(18)21-22-25/h2-9H,10-15H2,1H3/p+2
InChIKeyGVTFUNHYCGISCM-UHFFFAOYSA-P
MW351.45 g/mol
LogP-0.96
Rot. Bonds4

About 3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one

3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 9171142) has the molecular formula C20H25N5O+2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID9171142
Molecular FormulaC20H25N5O+2
Molecular Weight351.45 g/mol
Exact Mass351.20
IUPAC Name3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccccc1C[NH+]1CC[NH+](Cn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C20H23N5O/c1-16-6-2-3-7-17(16)14-23-10-12-24(13-11-23)15-25-20(26)18-8-4-5-9-19(18)21-22-25/h2-9H,10-15H2,1H3/p+2
InChIKeyGVTFUNHYCGISCM-UHFFFAOYSA-P
XLogP-0.96
TPSA56.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9172370
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9324255
3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 7479942
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 55753896
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 8642405
3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9319452
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 2475442
methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233546
1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6937365

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one (CID 9171142) is 3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one is Cc1ccccc1C[NH+]1CC[NH+](Cn2nnc3ccccc3c2=O)CC1.
What is the InChIKey of 3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is GVTFUNHYCGISCM-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H23N5O/c1-16-6-2-3-7-17(16)14-23-10-12-24(13-11-23)15-25-20(26)18-8-4-5-9-19(18)21-22-25/h2-9H,10-15H2,1H3/p+2.
What are the key properties of 3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 351.45 g/mol, XLogP of -0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9171142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).