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

C12H23N2O5S+ — CID 156509272

IUPAC2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid
SMILESC=C(C)C(=O)N1CC[N+](C)(CC(O)CS(=O)(=O)O)CC1
InChIInChI=1S/C12H22N2O5S/c1-10(2)12(16)13-4-6-14(3,7-5-13)8-11(15)9-20(17,18)19/h11,15H,1,4-9H2,2-3H3/p+1
InChIKeyCAWPLRBSDYXUTE-UHFFFAOYSA-O
MW307.39 g/mol
LogP-0.90
Rot. Bonds5

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

2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 156509272) has the molecular formula C12H23N2O5S+ and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID156509272
Molecular FormulaC12H23N2O5S+
Molecular Weight307.39 g/mol
Exact Mass307.13
IUPAC Name2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid
SMILESC=C(C)C(=O)N1CC[N+](C)(CC(O)CS(=O)(=O)O)CC1
InChIInChI=1S/C12H22N2O5S/c1-10(2)12(16)13-4-6-14(3,7-5-13)8-11(15)9-20(17,18)19/h11,15H,1,4-9H2,2-3H3/p+1
InChIKeyCAWPLRBSDYXUTE-UHFFFAOYSA-O
XLogP-0.90
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
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 2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid (CID 156509272) is 2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid is C=C(C)C(=O)N1CC[N+](C)(CC(O)CS(=O)(=O)O)CC1.
What is the InChIKey of 2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is CAWPLRBSDYXUTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O5S/c1-10(2)12(16)13-4-6-14(3,7-5-13)8-11(15)9-20(17,18)19/h11,15H,1,4-9H2,2-3H3/p+1.
What are the key properties of 2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid?
2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 307.39 g/mol, XLogP of -0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[1-methyl-4-(2-methylprop-2-enoyl)piperazin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 156509272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).