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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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).