1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium

C22H36N2+2 — CID 6982860

IUPAC1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium
SMILESCC1=C(CC[NH+]2CC[NH+](Cc3ccccc3)CC2)C(C)(C)CCC1
InChIInChI=1S/C22H34N2/c1-19-8-7-12-22(2,3)21(19)11-13-23-14-16-24(17-15-23)18-20-9-5-4-6-10-20/h4-6,9-10H,7-8,11-18H2,1-3H3/p+2
InChIKeyDWFYPFIAJXBCGA-UHFFFAOYSA-P
MW328.54 g/mol
LogP1.89
Rot. Bonds5

About 1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium

1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium (PubChem CID 6982860) has the molecular formula C22H36N2+2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium
PubChem CID6982860
Molecular FormulaC22H36N2+2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium
SMILESCC1=C(CC[NH+]2CC[NH+](Cc3ccccc3)CC2)C(C)(C)CCC1
InChIInChI=1S/C22H34N2/c1-19-8-7-12-22(2,3)21(19)11-13-23-14-16-24(17-15-23)18-20-9-5-4-6-10-20/h4-6,9-10H,7-8,11-18H2,1-3H3/p+2
InChIKeyDWFYPFIAJXBCGA-UHFFFAOYSA-P
XLogP1.89
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
CID 7436888
[3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]benzene
CID 173380265
2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene
CID 151007531
1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
CID 1375631
4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium
CID 7436889
3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride
CID 44661832
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988450
(2,6,6-trimethylcyclohexen-1-yl)methanamine;hydrochloride
CID 155858654
1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
CID 7446384
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
(2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
CID 23375786

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium (CID 6982860) is 1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium is CC1=C(CC[NH+]2CC[NH+](Cc3ccccc3)CC2)C(C)(C)CCC1.
What is the InChIKey of 1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium?
The InChIKey is DWFYPFIAJXBCGA-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H34N2/c1-19-8-7-12-22(2,3)21(19)11-13-23-14-16-24(17-15-23)18-20-9-5-4-6-10-20/h4-6,9-10H,7-8,11-18H2,1-3H3/p+2.
What are the key properties of 1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium?
1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium has a molecular weight of 328.54 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium is sourced from PubChem (CID 6982860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).