2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate

C24H23N3O2 — CID 135650843

IUPAC2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate
SMILES[O-]c1cc(O)ccc1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C24H23N3O2/c28-18-10-9-17(23(29)15-18)16-25-27-13-11-26(12-14-27)24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)24/h1-10,15-16,24,28-29H,11-14H2/b25-16+
InChIKeyCDGPPGCEYYZDBQ-PCLIKHOPSA-N
MW385.47 g/mol
LogP1.77
Rot. Bonds3

About 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate

2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate (PubChem CID 135650843) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate.

Molecular Properties

Compound Name2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate
PubChem CID135650843
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate
SMILES[O-]c1cc(O)ccc1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C24H23N3O2/c28-18-10-9-17(23(29)15-18)16-25-27-13-11-26(12-14-27)24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)24/h1-10,15-16,24,28-29H,11-14H2/b25-16+
InChIKeyCDGPPGCEYYZDBQ-PCLIKHOPSA-N
XLogP1.77
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate?
The IUPAC name of 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate (CID 135650843) is 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate.
What is the SMILES notation for 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate?
The canonical SMILES for 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate is [O-]c1cc(O)ccc1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate?
The InChIKey is CDGPPGCEYYZDBQ-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H23N3O2/c28-18-10-9-17(23(29)15-18)16-25-27-13-11-26(12-14-27)24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)24/h1-10,15-16,24,28-29H,11-14H2/b25-16+.
What are the key properties of 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate?
2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate has a molecular weight of 385.47 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]-5-hydroxyphenolate is sourced from PubChem (CID 135650843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).