4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium

C26H28N2O — CID 129318758

IUPAC4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium
SMILES[O-][N+]1(C/C=C/c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28N2O/c29-28(20-10-13-23-11-4-1-5-12-23)21-18-27(19-22-28)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+
InChIKeyHOTRYCXMJAHIRX-JLHYYAGUSA-N
MW384.52 g/mol
LogP5.12
Rot. Bonds6

About 4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium

4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium (PubChem CID 129318758) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium.

Molecular Properties

Compound Name4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium
PubChem CID129318758
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium
SMILES[O-][N+]1(C/C=C/c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28N2O/c29-28(20-10-13-23-11-4-1-5-12-23)21-18-27(19-22-28)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+
InChIKeyHOTRYCXMJAHIRX-JLHYYAGUSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
1-benzhydryl-4-[(1E,5E)-1,6-diphenylhexa-1,5-dien-3-yl]piperazine
CID 46784067
[4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride
CID 11801192
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine
CID 59769476
4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide
CID 3030230
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride
CID 158905589
1,1-dimethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium
CID 3030341
1-[(4-fluorophenyl)-(4-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 59781381
1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide
CID 3030334
3-[(4-benzhydrylpiperazin-1-yl)iminomethyl]phenol
CID 23935322
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate
CID 139083427
1-benzhydryl-4-methylpiperazine
CID 6726

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium?
The IUPAC name of 4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium (CID 129318758) is 4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium.
What is the SMILES notation for 4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium?
The canonical SMILES for 4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium is [O-][N+]1(C/C=C/c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium?
The InChIKey is HOTRYCXMJAHIRX-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H28N2O/c29-28(20-10-13-23-11-4-1-5-12-23)21-18-27(19-22-28)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+.
What are the key properties of 4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium?
4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium has a molecular weight of 384.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium is sourced from PubChem (CID 129318758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).