1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium

C18H27BrN2+2 — CID 2251504

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium
SMILESBrc1ccc(C[NH+]2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C18H25BrN2/c19-17-5-2-14(3-6-17)13-20-7-9-21(10-8-20)18-12-15-1-4-16(18)11-15/h2-3,5-6,15-16,18H,1,4,7-13H2/p+2/t15-,16+,18+/m0/s1
InChIKeyORSOTLDCGHFTFF-LZLYRXPVSA-P
MW351.33 g/mol
LogP0.92
Rot. Bonds3

About 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium (PubChem CID 2251504) has the molecular formula C18H27BrN2+2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium
PubChem CID2251504
Molecular FormulaC18H27BrN2+2
Molecular Weight351.33 g/mol
Exact Mass350.13
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium
SMILESBrc1ccc(C[NH+]2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C18H25BrN2/c19-17-5-2-14(3-6-17)13-20-7-9-21(10-8-20)18-12-15-1-4-16(18)11-15/h2-3,5-6,15-16,18H,1,4,7-13H2/p+2/t15-,16+,18+/m0/s1
InChIKeyORSOTLDCGHFTFF-LZLYRXPVSA-P
XLogP0.92
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 6981564
1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium
CID 7478090
1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium
CID 6988447
1-[(3-bromophenyl)methyl]-4-[(1R,2S)-2-methylcyclohexyl]piperazine-1,4-diium
CID 6988448
4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]morpholin-4-ium
CID 18555426
4-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]morpholin-4-ium
CID 6952467
(1-benzylpiperidin-1-ium-4-yl)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]azanium
CID 18555393
1-[(4-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755067
1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 4741914
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromophenyl)propan-2-ol
CID 114245785
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988450

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium (CID 2251504) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium is Brc1ccc(C[NH+]2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium?
The InChIKey is ORSOTLDCGHFTFF-LZLYRXPVSA-P. The full InChI is InChI=1S/C18H25BrN2/c19-17-5-2-14(3-6-17)13-20-7-9-21(10-8-20)18-12-15-1-4-16(18)11-15/h2-3,5-6,15-16,18H,1,4,7-13H2/p+2/t15-,16+,18+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium has a molecular weight of 351.33 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 2251504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).