1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium

C21H36N2+2 — CID 7445801

IUPAC1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium
SMILESCC(C)(C)C1CCC([NH+]2CC[NH+](Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H34N2/c1-21(2,3)19-9-11-20(12-10-19)23-15-13-22(14-16-23)17-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3/p+2
InChIKeySLGNIDPJGBHUAU-UHFFFAOYSA-P
MW316.53 g/mol
LogP1.57
Rot. Bonds3

About 1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium

1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium (PubChem CID 7445801) has the molecular formula C21H36N2+2 and a molecular weight of 316.53 g/mol. Its IUPAC name is 1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium
PubChem CID7445801
Molecular FormulaC21H36N2+2
Molecular Weight316.53 g/mol
Exact Mass316.29
IUPAC Name1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium
SMILESCC(C)(C)C1CCC([NH+]2CC[NH+](Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H34N2/c1-21(2,3)19-9-11-20(12-10-19)23-15-13-22(14-16-23)17-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3/p+2
InChIKeySLGNIDPJGBHUAU-UHFFFAOYSA-P
XLogP1.57
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 6982157
1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
CID 6937897
1-cycloheptyl-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 7120136
1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 6982042
1-cyclopentyl-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium
CID 4742397
1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 7445786
2-[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 3526276
[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol
CID 7047277
1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 4745803
1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745774
1-ethyl-4-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7026518

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium (CID 7445801) is 1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium is CC(C)(C)C1CCC([NH+]2CC[NH+](Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium?
The InChIKey is SLGNIDPJGBHUAU-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H34N2/c1-21(2,3)19-9-11-20(12-10-19)23-15-13-22(14-16-23)17-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3/p+2.
What are the key properties of 1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium?
1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium has a molecular weight of 316.53 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-tert-butylcyclohexyl)piperazine-1,4-diium is sourced from PubChem (CID 7445801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).