1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium

C18H27ClN2+2 — CID 7108965

IUPAC1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
SMILESClc1ccccc1C[NH+]1CC[NH+](C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C18H25ClN2/c19-18-9-5-4-8-17(18)15-21-12-10-20(11-13-21)14-16-6-2-1-3-7-16/h1-2,4-5,8-9,16H,3,6-7,10-15H2/p+2/t16-/m1/s1
InChIKeyWDEUKRRXDADAJJ-MRXNPFEDSA-P
MW306.88 g/mol
LogP0.98
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium

1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium (PubChem CID 7108965) has the molecular formula C18H27ClN2+2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
PubChem CID7108965
Molecular FormulaC18H27ClN2+2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC Name1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
SMILESClc1ccccc1C[NH+]1CC[NH+](C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C18H25ClN2/c19-18-9-5-4-8-17(18)15-21-12-10-20(11-13-21)14-16-6-2-1-3-7-16/h1-2,4-5,8-9,16H,3,6-7,10-15H2/p+2/t16-/m1/s1
InChIKeyWDEUKRRXDADAJJ-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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium (CID 7108965) is 1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium is Clc1ccccc1C[NH+]1CC[NH+](C[C@@H]2CC=CCC2)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium?
The InChIKey is WDEUKRRXDADAJJ-MRXNPFEDSA-P. The full InChI is InChI=1S/C18H25ClN2/c19-18-9-5-4-8-17(18)15-21-12-10-20(11-13-21)14-16-6-2-1-3-7-16/h1-2,4-5,8-9,16H,3,6-7,10-15H2/p+2/t16-/m1/s1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium?
1-[(2-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-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium is sourced from PubChem (CID 7108965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).