1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium

C18H28N2+2 — CID 7320074

IUPAC1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
SMILESC1=CC[C@H](C[NH+]2CC[NH+](Cc3ccccc3)CC2)CC1
InChIInChI=1S/C18H26N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-5,7-8,18H,6,9-16H2/p+2/t18-/m0/s1
InChIKeyVMOVHEKNZJZXFB-SFHVURJKSA-P
MW272.44 g/mol
LogP0.33
Rot. Bonds4

About 1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium

1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium (PubChem CID 7320074) has the molecular formula C18H28N2+2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
PubChem CID7320074
Molecular FormulaC18H28N2+2
Molecular Weight272.44 g/mol
Exact Mass272.22
IUPAC Name1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
SMILESC1=CC[C@H](C[NH+]2CC[NH+](Cc3ccccc3)CC2)CC1
InChIInChI=1S/C18H26N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-5,7-8,18H,6,9-16H2/p+2/t18-/m0/s1
InChIKeyVMOVHEKNZJZXFB-SFHVURJKSA-P
XLogP0.33
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 50.33
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-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7108996
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6945656
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6945654
1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7108965
1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 4156055
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6982174
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 6945648
4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde
CID 6962923
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7334594
1-[(2R)-butan-2-yl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 6593219
[4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4741651
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium (CID 7320074) is 1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium is C1=CC[C@H](C[NH+]2CC[NH+](Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium?
The InChIKey is VMOVHEKNZJZXFB-SFHVURJKSA-P. The full InChI is InChI=1S/C18H26N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-5,7-8,18H,6,9-16H2/p+2/t18-/m0/s1.
What are the key properties of 1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium?
1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium has a molecular weight of 272.44 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium is sourced from PubChem (CID 7320074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).