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

C11H20N2O4S — CID 59435288

IUPAC3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate
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
InChIKeyMNRMBVYQRMIXKB-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.60
Rot. Bonds5

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

3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 59435288) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate
PubChem CID59435288
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate
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
InChIKeyMNRMBVYQRMIXKB-UHFFFAOYSA-N
XLogP-0.60
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-sulfonate?
The IUPAC name of 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate (CID 59435288) is 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate 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-sulfonate?
The InChIKey is MNRMBVYQRMIXKB-UHFFFAOYSA-N. 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.
What are the key properties of 3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate?
3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 276.36 g/mol, XLogP of -0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-sulfonate is sourced from PubChem (CID 59435288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).