1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate

C26H25N3O — CID 4532858

IUPAC1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate
SMILES[O-]c1ccc2ccccc2c1C=NN1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C26H25N3O/c30-26-13-12-21-7-2-4-11-24(21)25(26)18-27-29-16-14-28(15-17-29)19-22-9-5-8-20-6-1-3-10-23(20)22/h1-13,18,30H,14-17,19H2
InChIKeyXIWMCDOIIPVLJD-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.80
Rot. Bonds4

About 1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate

1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate (PubChem CID 4532858) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate.

Molecular Properties

Compound Name1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate
PubChem CID4532858
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate
SMILES[O-]c1ccc2ccccc2c1C=NN1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C26H25N3O/c30-26-13-12-21-7-2-4-11-24(21)25(26)18-27-29-16-14-28(15-17-29)19-22-9-5-8-20-6-1-3-10-23(20)22/h1-13,18,30H,14-17,19H2
InChIKeyXIWMCDOIIPVLJD-UHFFFAOYSA-N
XLogP2.80
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.80
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 1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate?
The IUPAC name of 1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate (CID 4532858) is 1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate.
What is the SMILES notation for 1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate?
The canonical SMILES for 1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate is [O-]c1ccc2ccccc2c1C=NN1CC[NH+](Cc2cccc3ccccc23)CC1.
What is the InChIKey of 1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate?
The InChIKey is XIWMCDOIIPVLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c30-26-13-12-21-7-2-4-11-24(21)25(26)18-27-29-16-14-28(15-17-29)19-22-9-5-8-20-6-1-3-10-23(20)22/h1-13,18,30H,14-17,19H2.
What are the key properties of 1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate?
1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate has a molecular weight of 395.51 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate is sourced from PubChem (CID 4532858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).