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

C26H26N3O+ — CID 135606998

IUPAC1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/N1CC[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/p+1/b27-18+
InChIKeyXIWMCDOIIPVLJD-OVVQPSECSA-O
MW396.51 g/mol
LogP3.43
Rot. Bonds4

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

1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol (PubChem CID 135606998) has the molecular formula C26H26N3O+ and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol
PubChem CID135606998
Molecular FormulaC26H26N3O+
Molecular Weight396.51 g/mol
Exact Mass396.21
IUPAC Name1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/N1CC[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/p+1/b27-18+
InChIKeyXIWMCDOIIPVLJD-OVVQPSECSA-O
XLogP3.43
TPSA40.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol (CID 135606998) is 1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol is Oc1ccc2ccccc2c1/C=N/N1CC[NH+](Cc2cccc3ccccc23)CC1.
What is the InChIKey of 1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol?
The InChIKey is XIWMCDOIIPVLJD-OVVQPSECSA-O. 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/p+1/b27-18+.
What are the key properties of 1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol?
1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol has a molecular weight of 396.51 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 135606998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).