3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid

C12H23N2O4S+ — CID 18793281

IUPAC3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid
SMILESC=CC(=O)N1CC[N+](CC)(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C12H22N2O4S/c1-3-12(15)13-6-9-14(4-2,10-7-13)8-5-11-19(16,17)18/h3H,1,4-11H2,2H3/p+1
InChIKeyILUPEZHODSLQHF-UHFFFAOYSA-O
MW291.39 g/mol
LogP0.13
Rot. Bonds6

About 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid

3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 18793281) has the molecular formula C12H23N2O4S+ and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID18793281
Molecular FormulaC12H23N2O4S+
Molecular Weight291.39 g/mol
Exact Mass291.14
IUPAC Name3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid
SMILESC=CC(=O)N1CC[N+](CC)(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C12H22N2O4S/c1-3-12(15)13-6-9-14(4-2,10-7-13)8-5-11-19(16,17)18/h3H,1,4-11H2,2H3/p+1
InChIKeyILUPEZHODSLQHF-UHFFFAOYSA-O
XLogP0.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid (CID 18793281) is 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid is C=CC(=O)N1CC[N+](CC)(CCCS(=O)(=O)O)CC1.
What is the InChIKey of 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is ILUPEZHODSLQHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O4S/c1-3-12(15)13-6-9-14(4-2,10-7-13)8-5-11-19(16,17)18/h3H,1,4-11H2,2H3/p+1.
What are the key properties of 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid?
3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 291.39 g/mol, XLogP of 0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 18793281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).