1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium

C18H27ClN2+2 — CID 7108996

IUPAC1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
SMILESClc1ccc(C[NH+]2CC[NH+](C[C@@H]3CC=CCC3)CC2)cc1
InChIInChI=1S/C18H25ClN2/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-2,6-9,16H,3-5,10-15H2/p+2/t16-/m1/s1
InChIKeyDFEKGEVTPASXGK-MRXNPFEDSA-P
MW306.88 g/mol
LogP0.98
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium (PubChem CID 7108996) has the molecular formula C18H27ClN2+2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
PubChem CID7108996
Molecular FormulaC18H27ClN2+2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
SMILESClc1ccc(C[NH+]2CC[NH+](C[C@@H]3CC=CCC3)CC2)cc1
InChIInChI=1S/C18H25ClN2/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-2,6-9,16H,3-5,10-15H2/p+2/t16-/m1/s1
InChIKeyDFEKGEVTPASXGK-MRXNPFEDSA-P
XLogP0.98
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 50.98
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-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7320074
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6945656
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-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6945654
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6982174
1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium
CID 7282844
(3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 7108846
(3-chlorophenyl)-[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 7108845
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium
CID 11906462
1-[(2R)-butan-2-yl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 6593219
4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde
CID 6962923

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium (CID 7108996) is 1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium is Clc1ccc(C[NH+]2CC[NH+](C[C@@H]3CC=CCC3)CC2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium?
The InChIKey is DFEKGEVTPASXGK-MRXNPFEDSA-P. The full InChI is InChI=1S/C18H25ClN2/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-2,6-9,16H,3-5,10-15H2/p+2/t16-/m1/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium?
1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium has a molecular weight of 306.88 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium is sourced from PubChem (CID 7108996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).