4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide

C19H39BrN2O2S — CID 24945343

IUPAC4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide
SMILESC=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C19H39N2O2S.BrH/c1-4-7-8-9-10-11-12-13-19-24(22,23)20-14-17-21(6-3,16-5-2)18-15-20;/h5H,2,4,6-19H2,1,3H3;1H/q+1;/p-1
InChIKeyMIDPDZAPFJNYMR-UHFFFAOYSA-M
MW439.50 g/mol
LogP0.80
Rot. Bonds13

About 4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide

4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide (PubChem CID 24945343) has the molecular formula C19H39BrN2O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide.

Molecular Properties

Compound Name4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide
PubChem CID24945343
Molecular FormulaC19H39BrN2O2S
Molecular Weight439.50 g/mol
Exact Mass438.19
IUPAC Name4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide
SMILESC=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C19H39N2O2S.BrH/c1-4-7-8-9-10-11-12-13-19-24(22,23)20-14-17-21(6-3,16-5-2)18-15-20;/h5H,2,4,6-19H2,1,3H3;1H/q+1;/p-1
InChIKeyMIDPDZAPFJNYMR-UHFFFAOYSA-M
XLogP0.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide
CID 44887801
1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium
CID 59362006
1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium
CID 24945087
4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium
CID 24945350
1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide
CID 24945082
4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide
CID 87512305
1-methyl-4-octadecylsulfonylpiperazine
CID 68601760
4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide
CID 160649750
4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium
CID 24945503
1-pentyl-4-pentylsulfonylpiperazine
CID 86969430
1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium
CID 24945267
1-benzyl-1-methyl-4-undecylsulfonylpiperazin-1-ium
CID 24945173

Frequently Asked Questions

What is the IUPAC name of 4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide?
The IUPAC name of 4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide (CID 24945343) is 4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide.
What is the SMILES notation for 4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide?
The canonical SMILES for 4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide is C=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCCCC)CC1.[Br-].
What is the InChIKey of 4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide?
The InChIKey is MIDPDZAPFJNYMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H39N2O2S.BrH/c1-4-7-8-9-10-11-12-13-19-24(22,23)20-14-17-21(6-3,16-5-2)18-15-20;/h5H,2,4,6-19H2,1,3H3;1H/q+1;/p-1.
What are the key properties of 4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide?
4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide has a molecular weight of 439.50 g/mol, XLogP of 0.80, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decylsulfonyl-1-ethyl-1-prop-2-enylpiperazin-1-ium bromide is sourced from PubChem (CID 24945343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).