4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium

C10H21N2O2S+ — CID 59362007

IUPAC4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium
SMILESC=CC[N+]1(C)CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C10H21N2O2S/c1-4-8-12(3)9-6-11(7-10-12)15(13,14)5-2/h4H,1,5-10H2,2-3H3/q+1
InChIKeyRKGMZZIGSBPBHB-UHFFFAOYSA-N
MW233.36 g/mol
LogP0.28
Rot. Bonds4

About 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium

4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium (PubChem CID 59362007) has the molecular formula C10H21N2O2S+ and a molecular weight of 233.36 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium.

Molecular Properties

Compound Name4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium
PubChem CID59362007
Molecular FormulaC10H21N2O2S+
Molecular Weight233.36 g/mol
Exact Mass233.13
IUPAC Name4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium
SMILESC=CC[N+]1(C)CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C10H21N2O2S/c1-4-8-12(3)9-6-11(7-10-12)15(13,14)5-2/h4H,1,5-10H2,2-3H3/q+1
InChIKeyRKGMZZIGSBPBHB-UHFFFAOYSA-N
XLogP0.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine
CID 146492063
1-Ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
CID 24945084
1-Ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium
CID 24945085
1-Methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
CID 24945086
1-Methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium
CID 24945087
1-Ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide
CID 24945176
1-Ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium
CID 24945177
1-Methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide
CID 24945180
1-Methyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium
CID 24945181
1-Methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
CID 24945258
1-Methyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium
CID 24945259
1-Ethyl-4-octadecylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
CID 24945262

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium?
The IUPAC name of 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium (CID 59362007) is 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium.
What is the SMILES notation for 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium?
The canonical SMILES for 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium is C=CC[N+]1(C)CCN(S(=O)(=O)CC)CC1.
What is the InChIKey of 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium?
The InChIKey is RKGMZZIGSBPBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2O2S/c1-4-8-12(3)9-6-11(7-10-12)15(13,14)5-2/h4H,1,5-10H2,2-3H3/q+1.
What are the key properties of 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium?
4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium has a molecular weight of 233.36 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium is sourced from PubChem (CID 59362007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).