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

C15H26N3+3 — CID 4743109

IUPAC1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium
SMILESc1ccc(C[NH+]2CC[NH+](C3CCCC3)CC2)[nH+]c1
InChIInChI=1S/C15H23N3/c1-2-7-15(6-1)18-11-9-17(10-12-18)13-14-5-3-4-8-16-14/h3-5,8,15H,1-2,6-7,9-13H2/p+3
InChIKeyRYAWZYVOQMQFBR-UHFFFAOYSA-Q
MW248.39 g/mol
LogP-1.27
Rot. Bonds3

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

1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium (PubChem CID 4743109) has the molecular formula C15H26N3+3 and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium
PubChem CID4743109
Molecular FormulaC15H26N3+3
Molecular Weight248.39 g/mol
Exact Mass248.21
IUPAC Name1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium
SMILESc1ccc(C[NH+]2CC[NH+](C3CCCC3)CC2)[nH+]c1
InChIInChI=1S/C15H23N3/c1-2-7-15(6-1)18-11-9-17(10-12-18)13-14-5-3-4-8-16-14/h3-5,8,15H,1-2,6-7,9-13H2/p+3
InChIKeyRYAWZYVOQMQFBR-UHFFFAOYSA-Q
XLogP-1.27
TPSA23.02 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium (CID 4743109) is 1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium is c1ccc(C[NH+]2CC[NH+](C3CCCC3)CC2)[nH+]c1.
What is the InChIKey of 1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium?
The InChIKey is RYAWZYVOQMQFBR-UHFFFAOYSA-Q. The full InChI is InChI=1S/C15H23N3/c1-2-7-15(6-1)18-11-9-17(10-12-18)13-14-5-3-4-8-16-14/h3-5,8,15H,1-2,6-7,9-13H2/p+3.
What are the key properties of 1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium?
1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium has a molecular weight of 248.39 g/mol, XLogP of -1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 4743109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).