1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium

C21H28N2+2 — CID 6992133

IUPAC1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium
SMILESCC(=Cc1ccccc1)C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2/c1-19(16-20-8-4-2-5-9-20)17-22-12-14-23(15-13-22)18-21-10-6-3-7-11-21/h2-11,16H,12-15,17-18H2,1H3/p+2
InChIKeyZOFCWVPRFCGNLK-UHFFFAOYSA-P
MW308.47 g/mol
LogP1.07
Rot. Bonds5

About 1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium

1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium (PubChem CID 6992133) has the molecular formula C21H28N2+2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium
PubChem CID6992133
Molecular FormulaC21H28N2+2
Molecular Weight308.47 g/mol
Exact Mass308.22
IUPAC Name1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium
SMILESCC(=Cc1ccccc1)C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2/c1-19(16-20-8-4-2-5-9-20)17-22-12-14-23(15-13-22)18-21-10-6-3-7-11-21/h2-11,16H,12-15,17-18H2,1H3/p+2
InChIKeyZOFCWVPRFCGNLK-UHFFFAOYSA-P
XLogP1.07
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium (CID 6992133) is 1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium is CC(=Cc1ccccc1)C[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium?
The InChIKey is ZOFCWVPRFCGNLK-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26N2/c1-19(16-20-8-4-2-5-9-20)17-22-12-14-23(15-13-22)18-21-10-6-3-7-11-21/h2-11,16H,12-15,17-18H2,1H3/p+2.
What are the key properties of 1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium?
1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium has a molecular weight of 308.47 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-methyl-3-phenylprop-2-enyl)piperazine-1,4-diium is sourced from PubChem (CID 6992133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).