1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium

C14H27N2O2S+ — CID 6927046

IUPAC1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium
SMILESCCCS(=O)(=O)N1CC[NH+](C[C@H]2CC=CCC2)CC1
InChIInChI=1S/C14H26N2O2S/c1-2-12-19(17,18)16-10-8-15(9-11-16)13-14-6-4-3-5-7-14/h3-4,14H,2,5-13H2,1H3/p+1/t14-/m0/s1
InChIKeyQSUYKINLPPFIRE-AWEZNQCLSA-O
MW287.45 g/mol
LogP0.28
Rot. Bonds5

About 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium

1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium (PubChem CID 6927046) has the molecular formula C14H27N2O2S+ and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium
PubChem CID6927046
Molecular FormulaC14H27N2O2S+
Molecular Weight287.45 g/mol
Exact Mass287.18
IUPAC Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium
SMILESCCCS(=O)(=O)N1CC[NH+](C[C@H]2CC=CCC2)CC1
InChIInChI=1S/C14H26N2O2S/c1-2-12-19(17,18)16-10-8-15(9-11-16)13-14-6-4-3-5-7-14/h3-4,14H,2,5-13H2,1H3/p+1/t14-/m0/s1
InChIKeyQSUYKINLPPFIRE-AWEZNQCLSA-O
XLogP0.28
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium?
The IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium (CID 6927046) is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium is CCCS(=O)(=O)N1CC[NH+](C[C@H]2CC=CCC2)CC1.
What is the InChIKey of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium?
The InChIKey is QSUYKINLPPFIRE-AWEZNQCLSA-O. The full InChI is InChI=1S/C14H26N2O2S/c1-2-12-19(17,18)16-10-8-15(9-11-16)13-14-6-4-3-5-7-14/h3-4,14H,2,5-13H2,1H3/p+1/t14-/m0/s1.
What are the key properties of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium?
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium has a molecular weight of 287.45 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazin-1-ium is sourced from PubChem (CID 6927046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).