1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium

C16H23N4+3 — CID 4754620

IUPAC1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
SMILESc1ccc(C[NH+]2CC[NH+](Cc3cccnc3)CC2)[nH+]c1
InChIInChI=1S/C16H20N4/c1-2-7-18-16(5-1)14-20-10-8-19(9-11-20)13-15-4-3-6-17-12-15/h1-7,12H,8-11,13-14H2/p+3
InChIKeyACPVWXZOGQPUMK-UHFFFAOYSA-Q
MW271.39 g/mol
LogP-1.62
Rot. Bonds4

About 1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium

1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium (PubChem CID 4754620) has the molecular formula C16H23N4+3 and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
PubChem CID4754620
Molecular FormulaC16H23N4+3
Molecular Weight271.39 g/mol
Exact Mass271.19
IUPAC Name1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
SMILESc1ccc(C[NH+]2CC[NH+](Cc3cccnc3)CC2)[nH+]c1
InChIInChI=1S/C16H20N4/c1-2-7-18-16(5-1)14-20-10-8-19(9-11-20)13-15-4-3-6-17-12-15/h1-7,12H,8-11,13-14H2/p+3
InChIKeyACPVWXZOGQPUMK-UHFFFAOYSA-Q
XLogP-1.62
TPSA35.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
CID 4754619
1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium
CID 4522638
(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4744231
2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 4742818
3-ethylpyridine
CID 10823
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
[3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide
CID 7426676
ethane;ethylbenzene;3-ethylpyridine
CID 145171299
1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
CID 7389708
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209
1-N,3-N,5-N-tris(pyridin-3-ylmethyl)cyclohexane-1,3,5-triamine
CID 177421480
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium (CID 4754620) is 1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium is c1ccc(C[NH+]2CC[NH+](Cc3cccnc3)CC2)[nH+]c1.
What is the InChIKey of 1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium?
The InChIKey is ACPVWXZOGQPUMK-UHFFFAOYSA-Q. The full InChI is InChI=1S/C16H20N4/c1-2-7-18-16(5-1)14-20-10-8-19(9-11-20)13-15-4-3-6-17-12-15/h1-7,12H,8-11,13-14H2/p+3.
What are the key properties of 1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium?
1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium has a molecular weight of 271.39 g/mol, XLogP of -1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 4754620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).