2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate

C26H27N3O2 — CID 5201228

IUPAC2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate
SMILESCCOc1cccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1[O-]
InChIInChI=1S/C26H27N3O2/c1-2-31-24-13-7-8-19(26(24)30)18-27-29-16-14-28(15-17-29)25-22-11-5-3-9-20(22)21-10-4-6-12-23(21)25/h3-13,18,25,30H,2,14-17H2,1H3
InChIKeyAZSJZKVOKRNQEA-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.46
Rot. Bonds5

About 2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate

2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate (PubChem CID 5201228) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate.

Molecular Properties

Compound Name2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate
PubChem CID5201228
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate
SMILESCCOc1cccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1[O-]
InChIInChI=1S/C26H27N3O2/c1-2-31-24-13-7-8-19(26(24)30)18-27-29-16-14-28(15-17-29)25-22-11-5-3-9-20(22)21-10-4-6-12-23(21)25/h3-13,18,25,30H,2,14-17H2,1H3
InChIKeyAZSJZKVOKRNQEA-UHFFFAOYSA-N
XLogP2.46
TPSA52.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate
CID 3407708
2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
CID 135852425
(E)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-thiophen-2-ylmethanimine
CID 6863203
N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine
CID 2139353
2-ethoxy-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride
CID 136666054
2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol
CID 135821474
2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol
CID 2868303
2-ethoxy-6-[(Z)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
CID 135928779
N-(4-benzylpiperazin-1-yl)-1-(2-ethoxyphenyl)methanimine chloride
CID 53351898
sodium 2-ethoxy-6-formylphenolate
CID 102504150
dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide
CID 139197509
2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-6-ethoxyphenol
CID 135948689

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate?
The IUPAC name of 2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate (CID 5201228) is 2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate.
What is the SMILES notation for 2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate?
The canonical SMILES for 2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate is CCOc1cccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1[O-].
What is the InChIKey of 2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate?
The InChIKey is AZSJZKVOKRNQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-2-31-24-13-7-8-19(26(24)30)18-27-29-16-14-28(15-17-29)25-22-11-5-3-9-20(22)21-10-4-6-12-23(21)25/h3-13,18,25,30H,2,14-17H2,1H3.
What are the key properties of 2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate?
2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate has a molecular weight of 413.52 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate is sourced from PubChem (CID 5201228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).