1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium

C20H27BrN2+2 — CID 6988450

IUPAC1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
SMILESBrc1ccc(C[NH+]2CC[NH+](CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25BrN2/c21-20-10-8-19(9-11-20)17-23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2/p+2
InChIKeyGBXHMRVYCXYMNZ-UHFFFAOYSA-P
MW375.35 g/mol
LogP1.37
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium

1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium (PubChem CID 6988450) has the molecular formula C20H27BrN2+2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
PubChem CID6988450
Molecular FormulaC20H27BrN2+2
Molecular Weight375.35 g/mol
Exact Mass374.13
IUPAC Name1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
SMILESBrc1ccc(C[NH+]2CC[NH+](CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25BrN2/c21-20-10-8-19(9-11-20)17-23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2/p+2
InChIKeyGBXHMRVYCXYMNZ-UHFFFAOYSA-P
XLogP1.37
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988360
1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 7344717
(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol
CID 7107356
1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
CID 7436888
1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 6981564
1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 4741914
1-cyclohexyl-4-(3-phenylpropyl)piperazine-1,4-diium
CID 4584207
1-[2-(4-bromophenyl)ethyl]piperidin-1-ium
CID 86308017
1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium
CID 7478090
1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4755192
1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone
CID 7365511
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium (CID 6988450) is 1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium is Brc1ccc(C[NH+]2CC[NH+](CCCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium?
The InChIKey is GBXHMRVYCXYMNZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25BrN2/c21-20-10-8-19(9-11-20)17-23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2/p+2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium?
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium has a molecular weight of 375.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium is sourced from PubChem (CID 6988450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).