3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate

C12H22N2O4S — CID 162474743

IUPAC3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate
SMILESC=C(C)C(=O)N1CC[N+](C)(CCCS(=O)(=O)[O-])CC1
InChIInChI=1S/C12H22N2O4S/c1-11(2)12(15)13-5-8-14(3,9-6-13)7-4-10-19(16,17)18/h1,4-10H2,2-3H3
InChIKeyCUNACHMTGIIYSA-UHFFFAOYSA-N
MW290.38 g/mol
LogP-0.21
Rot. Bonds5

About 3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate

3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 162474743) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate
PubChem CID162474743
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate
SMILESC=C(C)C(=O)N1CC[N+](C)(CCCS(=O)(=O)[O-])CC1
InChIInChI=1S/C12H22N2O4S/c1-11(2)12(15)13-5-8-14(3,9-6-13)7-4-10-19(16,17)18/h1,4-10H2,2-3H3
InChIKeyCUNACHMTGIIYSA-UHFFFAOYSA-N
XLogP-0.21
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-0.21
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-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate (CID 162474743) is 3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate is C=C(C)C(=O)N1CC[N+](C)(CCCS(=O)(=O)[O-])CC1.
What is the InChIKey of 3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is CUNACHMTGIIYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-11(2)12(15)13-5-8-14(3,9-6-13)7-4-10-19(16,17)18/h1,4-10H2,2-3H3.
What are the key properties of 3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate?
3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 290.38 g/mol, XLogP of -0.21, 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-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 162474743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).