2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate

C13H19N3O — CID 152752867

IUPAC2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate
SMILES[O-]c1ccccc1/C=N/CCN1CC[NH2+]CC1
InChIInChI=1S/C13H19N3O/c17-13-4-2-1-3-12(13)11-15-7-10-16-8-5-14-6-9-16/h1-4,11,14,17H,5-10H2/b15-11+
InChIKeyWPHPQAVTVDJBHB-RVDMUPIBSA-N
MW233.31 g/mol
LogP-0.94
Rot. Bonds4

About 2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate

2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate (PubChem CID 152752867) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate.

Molecular Properties

Compound Name2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate
PubChem CID152752867
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate
SMILES[O-]c1ccccc1/C=N/CCN1CC[NH2+]CC1
InChIInChI=1S/C13H19N3O/c17-13-4-2-1-3-12(13)11-15-7-10-16-8-5-14-6-9-16/h1-4,11,14,17H,5-10H2/b15-11+
InChIKeyWPHPQAVTVDJBHB-RVDMUPIBSA-N
XLogP-0.94
TPSA55.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate
CID 139178755
nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide
CID 139130919
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806
copper 2-[4-[(2-oxidophenyl)methylideneamino]butyliminomethyl]phenolate
CID 139055616
bis(2-[2-(aziridin-1-yl)ethyliminomethyl]phenol);cobalt(2+)
CID 3937622
gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium)
CID 50911731
chloroform;bis(nickel(2+));bis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate)
CID 139067410
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
CID 139074438
hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate
CID 139261434
trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate
CID 139058151
1-anthracen-1-yl-N-(2-morpholin-4-ylethyl)methanimine
CID 166769350
tetrapotassium;bis(1,4,7,10,13,16-hexaoxacyclooctadecane);neptunium;tetrakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);octakis(oxygen(2-));bis(pyridine)
CID 139158757

Frequently Asked Questions

What is the IUPAC name of 2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate?
The IUPAC name of 2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate (CID 152752867) is 2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate.
What is the SMILES notation for 2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate?
The canonical SMILES for 2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate is [O-]c1ccccc1/C=N/CCN1CC[NH2+]CC1.
What is the InChIKey of 2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate?
The InChIKey is WPHPQAVTVDJBHB-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H19N3O/c17-13-4-2-1-3-12(13)11-15-7-10-16-8-5-14-6-9-16/h1-4,11,14,17H,5-10H2/b15-11+.
What are the key properties of 2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate?
2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate has a molecular weight of 233.31 g/mol, XLogP of -0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate is sourced from PubChem (CID 152752867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).