1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium

C19H27ClN2+2 — CID 11906462

IUPAC1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium
SMILESClc1ccc(C[NH+]2CC[NH+](C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)cc1
InChIInChI=1S/C19H25ClN2/c20-19-5-2-15(3-6-19)13-21-7-9-22(10-8-21)14-18-12-16-1-4-17(18)11-16/h1-6,16-18H,7-14H2/p+2/t16-,17+,18+/m1/s1
InChIKeyPWJHRTKTXHWEPU-SQNIBIBYSA-P
MW318.89 g/mol
LogP0.84
Rot. Bonds4

About 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium (PubChem CID 11906462) has the molecular formula C19H27ClN2+2 and a molecular weight of 318.89 g/mol. Its IUPAC name is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium
PubChem CID11906462
Molecular FormulaC19H27ClN2+2
Molecular Weight318.89 g/mol
Exact Mass318.19
IUPAC Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium
SMILESClc1ccc(C[NH+]2CC[NH+](C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)cc1
InChIInChI=1S/C19H25ClN2/c20-19-5-2-15(3-6-19)13-21-7-9-22(10-8-21)14-18-12-16-1-4-17(18)11-16/h1-6,16-18H,7-14H2/p+2/t16-,17+,18+/m1/s1
InChIKeyPWJHRTKTXHWEPU-SQNIBIBYSA-P
XLogP0.84
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.89
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Norchlorcyclizine
CID 9340
1-(3-Chlorobenzyl)piperazine
CID 764727
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine
CID 89287174
Piperazine, 1-[(4-chlorophenyl)methyl]-, hydrochloride (1:1)
CID 20437422
1-((2-Chlorophenyl)methyl)piperazine
CID 580769
1-benzyl-4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazine
CID 10782419
1-benzyl-N-[(4-chlorophenyl)methyl]piperidin-4-amine
CID 784405
Norchlorcyclizine, (+)-
CID 6540880
N-[(4-chlorophenyl)methyl]-N-cyclohexylazetidin-3-amine
CID 118713803
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-cyclopentylpiperazine
CID 124168850

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium (CID 11906462) is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium is Clc1ccc(C[NH+]2CC[NH+](C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)cc1.
What is the InChIKey of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium?
The InChIKey is PWJHRTKTXHWEPU-SQNIBIBYSA-P. The full InChI is InChI=1S/C19H25ClN2/c20-19-5-2-15(3-6-19)13-21-7-9-22(10-8-21)14-18-12-16-1-4-17(18)11-16/h1-6,16-18H,7-14H2/p+2/t16-,17+,18+/m1/s1.
What are the key properties of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium?
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium has a molecular weight of 318.89 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 11906462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).