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

C23H47BrN2O2S — CID 24945176

IUPAC1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide
SMILESC=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C23H47N2O2S.BrH/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;1H/q+1;/p-1
InChIKeyUUCZSEYHEUMKMJ-UHFFFAOYSA-M
MW495.61 g/mol
LogP2.36
Rot. Bonds17

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

1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide (PubChem CID 24945176) has the molecular formula C23H47BrN2O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide.

Molecular Properties

Compound Name1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide
PubChem CID24945176
Molecular FormulaC23H47BrN2O2S
Molecular Weight495.61 g/mol
Exact Mass494.25
IUPAC Name1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide
SMILESC=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C23H47N2O2S.BrH/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;1H/q+1;/p-1
InChIKeyUUCZSEYHEUMKMJ-UHFFFAOYSA-M
XLogP2.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.36
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'}

Analyze 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide?
The IUPAC name of 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide (CID 24945176) is 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide.
What is the SMILES notation for 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide?
The canonical SMILES for 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide is C=CC[N+]1(CC)CCN(S(=O)(=O)CCCCCCCCCCCCCC)CC1.[Br-].
What is the InChIKey of 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide?
The InChIKey is UUCZSEYHEUMKMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H47N2O2S.BrH/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;1H/q+1;/p-1.
What are the key properties of 1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide?
1-ethyl-1-prop-2-enyl-4-tetradecylsulfonylpiperazin-1-ium bromide has a molecular weight of 495.61 g/mol, XLogP of 2.36, 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 bromide is sourced from PubChem (CID 24945176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).