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

C22H29N5O4+2 — CID 9324255

IUPAC3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(C[NH+]2CC[NH+](Cn3nnc4ccccc4c3=O)CC2)c(OC)c1OC
InChIInChI=1S/C22H27N5O4/c1-29-19-9-8-16(20(30-2)21(19)31-3)14-25-10-12-26(13-11-25)15-27-22(28)17-6-4-5-7-18(17)23-24-27/h4-9H,10-15H2,1-3H3/p+2
InChIKeyDYIYTNWVADDJKI-UHFFFAOYSA-P
MW427.51 g/mol
LogP-1.24
Rot. Bonds7

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

3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 9324255) has the molecular formula C22H29N5O4+2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID9324255
Molecular FormulaC22H29N5O4+2
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(C[NH+]2CC[NH+](Cn3nnc4ccccc4c3=O)CC2)c(OC)c1OC
InChIInChI=1S/C22H27N5O4/c1-29-19-9-8-16(20(30-2)21(19)31-3)14-25-10-12-26(13-11-25)15-27-22(28)17-6-4-5-7-18(17)23-24-27/h4-9H,10-15H2,1-3H3/p+2
InChIKeyDYIYTNWVADDJKI-UHFFFAOYSA-P
XLogP-1.24
TPSA84.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9171142
3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9172370
(3aS,7aS)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9324238
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9324223
3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 7479942
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285557
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9319452
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426
methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233546

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one (CID 9324255) is 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one is COc1ccc(C[NH+]2CC[NH+](Cn3nnc4ccccc4c3=O)CC2)c(OC)c1OC.
What is the InChIKey of 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is DYIYTNWVADDJKI-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H27N5O4/c1-29-19-9-8-16(20(30-2)21(19)31-3)14-25-10-12-26(13-11-25)15-27-22(28)17-6-4-5-7-18(17)23-24-27/h4-9H,10-15H2,1-3H3/p+2.
What are the key properties of 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 427.51 g/mol, XLogP of -1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9324255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).