(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine

C17H21N4+ — CID 6896955

IUPAC(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine
SMILESC(=N/N1CC[NH+](Cc2ccccc2)CC1)\c1ccccn1
InChIInChI=1S/C17H20N4/c1-2-6-16(7-3-1)15-20-10-12-21(13-11-20)19-14-17-8-4-5-9-18-17/h1-9,14H,10-13,15H2/p+1/b19-14+
InChIKeyHEPIOLOMARTNIC-XMHGGMMESA-O
MW281.38 g/mol
LogP0.82
Rot. Bonds4

About (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine

(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine (PubChem CID 6896955) has the molecular formula C17H21N4+ and a molecular weight of 281.38 g/mol. Its IUPAC name is (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine.

Molecular Properties

Compound Name(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine
PubChem CID6896955
Molecular FormulaC17H21N4+
Molecular Weight281.38 g/mol
Exact Mass281.18
IUPAC Name(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine
SMILESC(=N/N1CC[NH+](Cc2ccccc2)CC1)\c1ccccn1
InChIInChI=1S/C17H20N4/c1-2-6-16(7-3-1)15-20-10-12-21(13-11-20)19-14-17-8-4-5-9-18-17/h1-9,14H,10-13,15H2/p+1/b19-14+
InChIKeyHEPIOLOMARTNIC-XMHGGMMESA-O
XLogP0.82
TPSA32.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
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)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine?
The IUPAC name of (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine (CID 6896955) is (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine.
What is the SMILES notation for (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine?
The canonical SMILES for (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine is C(=N/N1CC[NH+](Cc2ccccc2)CC1)\c1ccccn1.
What is the InChIKey of (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine?
The InChIKey is HEPIOLOMARTNIC-XMHGGMMESA-O. The full InChI is InChI=1S/C17H20N4/c1-2-6-16(7-3-1)15-20-10-12-21(13-11-20)19-14-17-8-4-5-9-18-17/h1-9,14H,10-13,15H2/p+1/b19-14+.
What are the key properties of (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine?
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine has a molecular weight of 281.38 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine is sourced from PubChem (CID 6896955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).