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

C18H29BrN2+2 — CID 6982042

IUPAC1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
SMILESCC1CCC([NH+]2CC[NH+](Cc3cccc(Br)c3)CC2)CC1
InChIInChI=1S/C18H27BrN2/c1-15-5-7-18(8-6-15)21-11-9-20(10-12-21)14-16-3-2-4-17(19)13-16/h2-4,13,15,18H,5-12,14H2,1H3/p+2
InChIKeyQAFXUFKOGYJUAS-UHFFFAOYSA-P
MW353.35 g/mol
LogP1.31
Rot. Bonds3

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

1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium (PubChem CID 6982042) has the molecular formula C18H29BrN2+2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
PubChem CID6982042
Molecular FormulaC18H29BrN2+2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC Name1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
SMILESCC1CCC([NH+]2CC[NH+](Cc3cccc(Br)c3)CC2)CC1
InChIInChI=1S/C18H27BrN2/c1-15-5-7-18(8-6-15)21-11-9-20(10-12-21)14-16-3-2-4-17(19)13-16/h2-4,13,15,18H,5-12,14H2,1H3/p+2
InChIKeyQAFXUFKOGYJUAS-UHFFFAOYSA-P
XLogP1.31
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

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
1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
CID 6937897
1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium
CID 6939911
1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755004
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium
CID 7445801
4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7028467
2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol
CID 4517289
2-(3-bromophenyl)-1-(4-methylcyclohexyl)ethanol
CID 63411098
1-[(3-bromophenyl)methyl]-4-methylcyclohexan-1-amine
CID 60799051
1-cycloheptyl-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 7120136

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium (CID 6982042) is 1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium is CC1CCC([NH+]2CC[NH+](Cc3cccc(Br)c3)CC2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium?
The InChIKey is QAFXUFKOGYJUAS-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H27BrN2/c1-15-5-7-18(8-6-15)21-11-9-20(10-12-21)14-16-3-2-4-17(19)13-16/h2-4,13,15,18H,5-12,14H2,1H3/p+2.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium?
1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium has a molecular weight of 353.35 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium is sourced from PubChem (CID 6982042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).