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

C11H23N2O2S+ — CID 59362006

IUPAC1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium
SMILESC=CC[N+]1(CC)CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C11H23N2O2S/c1-4-9-13(5-2)10-7-12(8-11-13)16(14,15)6-3/h4H,1,5-11H2,2-3H3/q+1
InChIKeyDBJKXVFGYSWSKQ-UHFFFAOYSA-N
MW247.38 g/mol
LogP0.67
Rot. Bonds5

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

1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium (PubChem CID 59362006) has the molecular formula C11H23N2O2S+ and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium.

Molecular Properties

Compound Name1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium
PubChem CID59362006
Molecular FormulaC11H23N2O2S+
Molecular Weight247.38 g/mol
Exact Mass247.15
IUPAC Name1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium
SMILESC=CC[N+]1(CC)CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C11H23N2O2S/c1-4-9-13(5-2)10-7-12(8-11-13)16(14,15)6-3/h4H,1,5-11H2,2-3H3/q+1
InChIKeyDBJKXVFGYSWSKQ-UHFFFAOYSA-N
XLogP0.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 50.67
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium?
The IUPAC name of 1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium (CID 59362006) is 1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium.
What is the SMILES notation for 1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium?
The canonical SMILES for 1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium is C=CC[N+]1(CC)CCN(S(=O)(=O)CC)CC1.
What is the InChIKey of 1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium?
The InChIKey is DBJKXVFGYSWSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N2O2S/c1-4-9-13(5-2)10-7-12(8-11-13)16(14,15)6-3/h4H,1,5-11H2,2-3H3/q+1.
What are the key properties of 1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium?
1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium has a molecular weight of 247.38 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-ethylsulfonyl-1-prop-2-enylpiperazin-1-ium is sourced from PubChem (CID 59362006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).