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

C16H22N4+2 — CID 4754619

IUPAC1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
SMILESc1ccc(C[NH+]2CC[NH+](Cc3cccnc3)CC2)nc1
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+2
InChIKeyACPVWXZOGQPUMK-UHFFFAOYSA-P
MW270.38 g/mol
LogP-1.04
Rot. Bonds4

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

1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium (PubChem CID 4754619) has the molecular formula C16H22N4+2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
PubChem CID4754619
Molecular FormulaC16H22N4+2
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
SMILESc1ccc(C[NH+]2CC[NH+](Cc3cccnc3)CC2)nc1
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+2
InChIKeyACPVWXZOGQPUMK-UHFFFAOYSA-P
XLogP-1.04
TPSA34.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
CID 4743047
1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
CID 4754620
1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium
CID 4522638
2-[(4-propan-2-ylpiperidin-1-ium-1-yl)methyl]pyridine
CID 162490805
1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
CID 4743046
2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 4742818
N-methyl-2-pyridin-2-yl-N-(pyridin-3-ylmethyl)ethanamine
CID 2055754
ethane;2-(methoxymethyl)pyridine;3-(methoxymethyl)pyridine;4-(methoxymethyl)pyridine
CID 159508883
3-methylpyridine;propylbenzene;2-propylpyridine
CID 142009521
1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 4746644
ethane;2-ethylpyridine;methane;3-methylpyridine
CID 170793212
(5aS,9aR)-8-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124912085

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium (CID 4754619) is 1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium is c1ccc(C[NH+]2CC[NH+](Cc3cccnc3)CC2)nc1.
What is the InChIKey of 1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium?
The InChIKey is ACPVWXZOGQPUMK-UHFFFAOYSA-P. 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+2.
What are the key properties of 1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium?
1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium has a molecular weight of 270.38 g/mol, XLogP of -1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 4754619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).