1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium

C13H25N2O2S+ — CID 4073184

IUPAC1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[NH+](CC2CC=CCC2)CC1
InChIInChI=1S/C13H24N2O2S/c1-2-18(16,17)15-10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-4,13H,2,5-12H2,1H3/p+1
InChIKeyPOBOSHPECWVQDW-UHFFFAOYSA-O
MW273.42 g/mol
LogP-0.11
Rot. Bonds4

About 1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium

1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium (PubChem CID 4073184) has the molecular formula C13H25N2O2S+ and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium
PubChem CID4073184
Molecular FormulaC13H25N2O2S+
Molecular Weight273.42 g/mol
Exact Mass273.16
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[NH+](CC2CC=CCC2)CC1
InChIInChI=1S/C13H24N2O2S/c1-2-18(16,17)15-10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-4,13H,2,5-12H2,1H3/p+1
InChIKeyPOBOSHPECWVQDW-UHFFFAOYSA-O
XLogP-0.11
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazine
CID 2900166
1-(Cyclohex-3-en-1-ylmethyl)-4-propylsulfonylpiperazine
CID 2902251
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]but-3-ene-1-sulfonamide
CID 75382837
(4-Fluoro-6-piperidin-1-ylsulfonylcyclohex-2-en-1-yl)methanamine
CID 143465958
2,4,5,6-Tetramethyl-6-piperidin-4-ylcyclohexa-2,4-diene-1-sulfonamide
CID 67590135
Methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate
CID 174541535
1-Methyl-4-(1-piperidin-4-ylprop-2-enylsulfonyl)piperazine;hydrochloride
CID 174682344
(2R,3S)-3-methylhex-5-ene-2-sulfonamide;piperazine
CID 175937051
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine
CID 719607
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine
CID 719609
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazine
CID 719614
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazine
CID 719615

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium (CID 4073184) is 1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium is CCS(=O)(=O)N1CC[NH+](CC2CC=CCC2)CC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium?
The InChIKey is POBOSHPECWVQDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24N2O2S/c1-2-18(16,17)15-10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-4,13H,2,5-12H2,1H3/p+1.
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium?
1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium has a molecular weight of 273.42 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium is sourced from PubChem (CID 4073184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).