1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium

C22H29BrN3+ — CID 156613441

IUPAC1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium
SMILESCc1cccc([C@H]2CC[C@@H]([NH+]3CCN(c4cncc(Br)c4)CC3)CC2)c1
InChIInChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/p+1/t18-,21+
InChIKeyGPGOZHVXQXMXPF-RVWIWJKTSA-O
MW415.40 g/mol
LogP3.58
Rot. Bonds3

About 1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium

1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium (PubChem CID 156613441) has the molecular formula C22H29BrN3+ and a molecular weight of 415.40 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium
PubChem CID156613441
Molecular FormulaC22H29BrN3+
Molecular Weight415.40 g/mol
Exact Mass414.15
IUPAC Name1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium
SMILESCc1cccc([C@H]2CC[C@@H]([NH+]3CCN(c4cncc(Br)c4)CC3)CC2)c1
InChIInChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/p+1/t18-,21+
InChIKeyGPGOZHVXQXMXPF-RVWIWJKTSA-O
XLogP3.58
TPSA20.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-Phenyl-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
CID 69629839
4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine
CID 90070268
(R)-4-benzyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,7]naphthyridine
CID 134265735
TRPV6 inhibitor cis-22 a
CID 155289389
3-[5-(4-Bromophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
CID 122193501
3-[5-(4-Methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
CID 122193506
Piperazine, 1-(3-amino-5-bromo-4-pyridyl)-4-(p-tolyl)-
CID 97232
4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride
CID 24747389
(Z)-4-(4-bromophenyl)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine
CID 44383487
(E)-4-(4-bromophenyl)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine
CID 44383979
N-Phenethyl-N''''-((S)-1-phenyl-ethyl)-pyridine-3,5-diamine
CID 44393021
(R)-2-(2,5-difluorophenyl)-1-(1-(6-fluoropyridin-3-yl)piperidin-4-yl)ethanamine
CID 53318865

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium (CID 156613441) is 1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium is Cc1cccc([C@H]2CC[C@@H]([NH+]3CCN(c4cncc(Br)c4)CC3)CC2)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium?
The InChIKey is GPGOZHVXQXMXPF-RVWIWJKTSA-O. The full InChI is InChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/p+1/t18-,21+.
What are the key properties of 1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium?
1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium has a molecular weight of 415.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium is sourced from PubChem (CID 156613441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).