1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium

C18H29BrN2+2 — CID 6988447

IUPAC1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium
SMILESC[C@@H]1CCCC[C@@H]1[NH+]1CC[NH+](Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2/c1-15-5-2-3-8-18(15)21-11-9-20(10-12-21)14-16-6-4-7-17(19)13-16/h4,6-7,13,15,18H,2-3,5,8-12,14H2,1H3/p+2/t15-,18+/m1/s1
InChIKeyBMOAYKAROHLNIS-QAPCUYQASA-P
MW353.35 g/mol
LogP1.31
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium

1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium (PubChem CID 6988447) has the molecular formula C18H29BrN2+2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium
PubChem CID6988447
Molecular FormulaC18H29BrN2+2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC Name1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium
SMILESC[C@@H]1CCCC[C@@H]1[NH+]1CC[NH+](Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2/c1-15-5-2-3-8-18(15)21-11-9-20(10-12-21)14-16-6-4-7-17(19)13-16/h4,6-7,13,15,18H,2-3,5,8-12,14H2,1H3/p+2/t15-,18+/m1/s1
InChIKeyBMOAYKAROHLNIS-QAPCUYQASA-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-[(1R,2S)-2-methylcyclohexyl]piperazine-1,4-diium
CID 6988448
1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 6982042
1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6969727
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
4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7028467
N-[(3-bromophenyl)methyl]-2-methylcyclohexan-1-amine
CID 43178720
N-[(3-bromophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63455728
1-bromo-3-[2-bromo-2-(2-methylcyclopentyl)ethyl]benzene
CID 107183721
ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate
CID 6939781
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
1-bromo-3-[2-chloro-2-(2-methylcyclopentyl)ethyl]benzene
CID 107183607

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium (CID 6988447) is 1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium is C[C@@H]1CCCC[C@@H]1[NH+]1CC[NH+](Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium?
The InChIKey is BMOAYKAROHLNIS-QAPCUYQASA-P. The full InChI is InChI=1S/C18H27BrN2/c1-15-5-2-3-8-18(15)21-11-9-20(10-12-21)14-16-6-4-7-17(19)13-16/h4,6-7,13,15,18H,2-3,5,8-12,14H2,1H3/p+2/t15-,18+/m1/s1.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium?
1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-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-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium is sourced from PubChem (CID 6988447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).