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

C11H21N2O4S+ — CID 18793242

IUPAC3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid
SMILESC=CC(=O)N1CC[N+](C)(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C11H20N2O4S/c1-3-11(14)12-5-8-13(2,9-6-12)7-4-10-18(15,16)17/h3H,1,4-10H2,2H3/p+1
InChIKeyMNRMBVYQRMIXKB-UHFFFAOYSA-O
MW277.37 g/mol
LogP-0.26
Rot. Bonds5

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

3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 18793242) has the molecular formula C11H21N2O4S+ and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID18793242
Molecular FormulaC11H21N2O4S+
Molecular Weight277.37 g/mol
Exact Mass277.12
IUPAC Name3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid
SMILESC=CC(=O)N1CC[N+](C)(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C11H20N2O4S/c1-3-11(14)12-5-8-13(2,9-6-12)7-4-10-18(15,16)17/h3H,1,4-10H2,2H3/p+1
InChIKeyMNRMBVYQRMIXKB-UHFFFAOYSA-O
XLogP-0.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 5-0.26
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-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid (CID 18793242) is 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid is C=CC(=O)N1CC[N+](C)(CCCS(=O)(=O)O)CC1.
What is the InChIKey of 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is MNRMBVYQRMIXKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O4S/c1-3-11(14)12-5-8-13(2,9-6-12)7-4-10-18(15,16)17/h3H,1,4-10H2,2H3/p+1.
What are the key properties of 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid?
3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 277.37 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 18793242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).