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

C17H35BrN2O2S — CID 24945084

IUPAC1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
SMILESC=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCC)CC1.[Br-]
InChIInChI=1S/C17H35N2O2S.BrH/c1-4-7-8-9-10-11-17-22(20,21)18-12-15-19(6-3,14-5-2)16-13-18;/h5H,2,4,6-17H2,1,3H3;1H/q+1;/p-1
InChIKeyZQQXNQGRVLARNG-UHFFFAOYSA-M
MW411.45 g/mol
LogP0.02
Rot. Bonds11

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

1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide (PubChem CID 24945084) has the molecular formula C17H35BrN2O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide.

Molecular Properties

Compound Name1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
PubChem CID24945084
Molecular FormulaC17H35BrN2O2S
Molecular Weight411.45 g/mol
Exact Mass410.16
IUPAC Name1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide
SMILESC=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCC)CC1.[Br-]
InChIInChI=1S/C17H35N2O2S.BrH/c1-4-7-8-9-10-11-17-22(20,21)18-12-15-19(6-3,14-5-2)16-13-18;/h5H,2,4,6-17H2,1,3H3;1H/q+1;/p-1
InChIKeyZQQXNQGRVLARNG-UHFFFAOYSA-M
XLogP0.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 50.02
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide?
The IUPAC name of 1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide (CID 24945084) is 1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide.
What is the SMILES notation for 1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide?
The canonical SMILES for 1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide is C=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCC)CC1.[Br-].
What is the InChIKey of 1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide?
The InChIKey is ZQQXNQGRVLARNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H35N2O2S.BrH/c1-4-7-8-9-10-11-17-22(20,21)18-12-15-19(6-3,14-5-2)16-13-18;/h5H,2,4,6-17H2,1,3H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide?
1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide has a molecular weight of 411.45 g/mol, XLogP of 0.02, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium bromide is sourced from PubChem (CID 24945084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).