1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride

C9H15Cl2N3 — CID 172704458

IUPAC1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride
SMILES[Cl-].[Cl-].c1cc(N2CC[NH2+]CC2)cc[nH+]1
InChIInChI=1S/C9H13N3.2ClH/c1-3-10-4-2-9(1)12-7-5-11-6-8-12;;/h1-4,11H,5-8H2;2*1H
InChIKeyDJZILMBATKTENO-UHFFFAOYSA-N
MW236.15 g/mol
LogP-7.11
Rot. Bonds1

About 1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride

1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride (PubChem CID 172704458) has the molecular formula C9H15Cl2N3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride.

Molecular Properties

Compound Name1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride
PubChem CID172704458
Molecular FormulaC9H15Cl2N3
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC Name1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride
SMILES[Cl-].[Cl-].c1cc(N2CC[NH2+]CC2)cc[nH+]1
InChIInChI=1S/C9H13N3.2ClH/c1-3-10-4-2-9(1)12-7-5-11-6-8-12;;/h1-4,11H,5-8H2;2*1H
InChIKeyDJZILMBATKTENO-UHFFFAOYSA-N
XLogP-7.11
TPSA33.99 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 5-7.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride?
The IUPAC name of 1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride (CID 172704458) is 1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride.
What is the SMILES notation for 1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride?
The canonical SMILES for 1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride is [Cl-].[Cl-].c1cc(N2CC[NH2+]CC2)cc[nH+]1.
What is the InChIKey of 1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride?
The InChIKey is DJZILMBATKTENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3.2ClH/c1-3-10-4-2-9(1)12-7-5-11-6-8-12;;/h1-4,11H,5-8H2;2*1H.
What are the key properties of 1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride?
1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride has a molecular weight of 236.15 g/mol, XLogP of -7.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-1-ium-4-ylpiperazin-4-ium dichloride is sourced from PubChem (CID 172704458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).