1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium

C20H29N3O3+2 — CID 4755433

IUPAC1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C20H27N3O3/c1-24-18-13-20(26-3)19(25-2)12-17(18)15-23-10-8-22(9-11-23)14-16-4-6-21-7-5-16/h4-7,12-13H,8-11,14-15H2,1-3H3/p+2
InChIKeyFJTDEBGJEWLEMB-UHFFFAOYSA-P
MW359.47 g/mol
LogP-0.41
Rot. Bonds7

About 1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium

1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 4755433) has the molecular formula C20H29N3O3+2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID4755433
Molecular FormulaC20H29N3O3+2
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C20H27N3O3/c1-24-18-13-20(26-3)19(25-2)12-17(18)15-23-10-8-22(9-11-23)14-16-4-6-21-7-5-16/h4-7,12-13H,8-11,14-15H2,1-3H3/p+2
InChIKeyFJTDEBGJEWLEMB-UHFFFAOYSA-P
XLogP-0.41
TPSA49.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755149
1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7319029
1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388
1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol
CID 6939511
1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6944893
1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755435
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4755043
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
1-[(4-chlorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6941527
1-[(2,4-dimethoxyphenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine-1,4-diium
CID 4755052
(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226327

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 4755433) is 1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is COc1cc(OC)c(OC)cc1C[NH+]1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is FJTDEBGJEWLEMB-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H27N3O3/c1-24-18-13-20(26-3)19(25-2)12-17(18)15-23-10-8-22(9-11-23)14-16-4-6-21-7-5-16/h4-7,12-13H,8-11,14-15H2,1-3H3/p+2.
What are the key properties of 1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 359.47 g/mol, XLogP of -0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4755433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).