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

C10H22BrN2O2S+ — CID 160649750

IUPAC4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide
SMILESBr.C=CC[N+]1(C)CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C10H21N2O2S.BrH/c1-4-8-12(3)9-6-11(7-10-12)15(13,14)5-2;/h4H,1,5-10H2,2-3H3;1H/q+1;
InChIKeyVGTJPDBSJSWGEJ-UHFFFAOYSA-N
MW314.27 g/mol
LogP0.86
Rot. Bonds4

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

4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide (PubChem CID 160649750) has the molecular formula C10H22BrN2O2S+ and a molecular weight of 314.27 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide.

Molecular Properties

Compound Name4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide
PubChem CID160649750
Molecular FormulaC10H22BrN2O2S+
Molecular Weight314.27 g/mol
Exact Mass313.06
IUPAC Name4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide
SMILESBr.C=CC[N+]1(C)CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C10H21N2O2S.BrH/c1-4-8-12(3)9-6-11(7-10-12)15(13,14)5-2;/h4H,1,5-10H2,2-3H3;1H/q+1;
InChIKeyVGTJPDBSJSWGEJ-UHFFFAOYSA-N
XLogP0.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 50.86
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-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium
CID 24945087
1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium
CID 59362006
4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium
CID 504336
4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide
CID 24945343
1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium
CID 59362024
1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one
CID 24945823
1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium
CID 123720557
4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium
CID 24945350
1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide
CID 87618689
1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide
CID 24945082
1-benzyl-1-methyl-4-undecylsulfonylpiperazin-1-ium
CID 24945173
1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium
CID 24945267

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide?
The IUPAC name of 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide (CID 160649750) is 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide.
What is the SMILES notation for 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide?
The canonical SMILES for 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide is Br.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;hydrobromide?
The InChIKey is VGTJPDBSJSWGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2O2S.BrH/c1-4-8-12(3)9-6-11(7-10-12)15(13,14)5-2;/h4H,1,5-10H2,2-3H3;1H/q+1;.
What are the key properties of 4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide?
4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide has a molecular weight of 314.27 g/mol, XLogP of 0.86, 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;hydrobromide is sourced from PubChem (CID 160649750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).