(E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine

C16H17Cl2N4+ — CID 6867718

IUPAC(E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine
SMILESClc1ccc(/C=N/N2CCN(c3cccc[nH+]3)CC2)cc1Cl
InChIInChI=1S/C16H16Cl2N4/c17-14-5-4-13(11-15(14)18)12-20-22-9-7-21(8-10-22)16-3-1-2-6-19-16/h1-6,11-12H,7-10H2/p+1/b20-12+
InChIKeyNLVGLOALQAMWFW-UDWIEESQSA-O
MW336.25 g/mol
LogP2.96
Rot. Bonds3

About (E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine

(E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine (PubChem CID 6867718) has the molecular formula C16H17Cl2N4+ and a molecular weight of 336.25 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine
PubChem CID6867718
Molecular FormulaC16H17Cl2N4+
Molecular Weight336.25 g/mol
Exact Mass335.08
IUPAC Name(E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine
SMILESClc1ccc(/C=N/N2CCN(c3cccc[nH+]3)CC2)cc1Cl
InChIInChI=1S/C16H16Cl2N4/c17-14-5-4-13(11-15(14)18)12-20-22-9-7-21(8-10-22)16-3-1-2-6-19-16/h1-6,11-12H,7-10H2/p+1/b20-12+
InChIKeyNLVGLOALQAMWFW-UDWIEESQSA-O
XLogP2.96
TPSA32.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine (CID 6867718) is (E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine is Clc1ccc(/C=N/N2CCN(c3cccc[nH+]3)CC2)cc1Cl.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine?
The InChIKey is NLVGLOALQAMWFW-UDWIEESQSA-O. The full InChI is InChI=1S/C16H16Cl2N4/c17-14-5-4-13(11-15(14)18)12-20-22-9-7-21(8-10-22)16-3-1-2-6-19-16/h1-6,11-12H,7-10H2/p+1/b20-12+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine?
(E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine has a molecular weight of 336.25 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine is sourced from PubChem (CID 6867718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).