1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium

C23H47N2O2S+ — CID 24945177

IUPAC1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium
SMILESC=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCCCCCCCC)CC1
InChIInChI=1S/C23H47N2O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-23-28(26,27)24-18-21-25(6-3,20-5-2)22-19-24/h5H,2,4,6-23H2,1,3H3/q+1
InChIKeyWWXHDJZHDKSYKE-UHFFFAOYSA-N
MW415.71 g/mol
LogP5.36
Rot. Bonds17

About 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium

1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium (PubChem CID 24945177) has the molecular formula C23H47N2O2S+ and a molecular weight of 415.71 g/mol. Its IUPAC name is 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium
PubChem CID24945177
Molecular FormulaC23H47N2O2S+
Molecular Weight415.71 g/mol
Exact Mass415.34
IUPAC Name1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium
SMILESC=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCCCCCCCC)CC1
InChIInChI=1S/C23H47N2O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-23-28(26,27)24-18-21-25(6-3,20-5-2)22-19-24/h5H,2,4,6-23H2,1,3H3/q+1
InChIKeyWWXHDJZHDKSYKE-UHFFFAOYSA-N
XLogP5.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.71
LogP ≤ 55.36
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-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium?
The IUPAC name of 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium (CID 24945177) is 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium is C=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCCCCCCCC)CC1.
What is the InChIKey of 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium?
The InChIKey is WWXHDJZHDKSYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N2O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-23-28(26,27)24-18-21-25(6-3,20-5-2)22-19-24/h5H,2,4,6-23H2,1,3H3/q+1.
What are the key properties of 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium?
1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium has a molecular weight of 415.71 g/mol, XLogP of 5.36, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium is sourced from PubChem (CID 24945177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).