2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate

C19H21N3O3 — CID 7606245

IUPAC2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/C2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H21N3O3/c23-19-7-6-18(22(24)25)12-16(19)13-20-17-8-10-21(11-9-17)14-15-4-2-1-3-5-15/h1-7,12-13,17,23H,8-11,14H2/b20-13+
InChIKeyWXLOHQFNPLLVFV-DEDYPNTBSA-N
MW339.40 g/mol
LogP1.33
Rot. Bonds5

About 2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate

2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate (PubChem CID 7606245) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate
PubChem CID7606245
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/C2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H21N3O3/c23-19-7-6-18(22(24)25)12-16(19)13-20-17-8-10-21(11-9-17)14-15-4-2-1-3-5-15/h1-7,12-13,17,23H,8-11,14H2/b20-13+
InChIKeyWXLOHQFNPLLVFV-DEDYPNTBSA-N
XLogP1.33
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate (CID 7606245) is 2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate is O=[N+]([O-])c1ccc([O-])c(/C=N/C2CC[NH+](Cc3ccccc3)CC2)c1.
What is the InChIKey of 2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate?
The InChIKey is WXLOHQFNPLLVFV-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19-7-6-18(22(24)25)12-16(19)13-20-17-8-10-21(11-9-17)14-15-4-2-1-3-5-15/h1-7,12-13,17,23H,8-11,14H2/b20-13+.
What are the key properties of 2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate?
2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate has a molecular weight of 339.40 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7606245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).