3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid

C11H25N2O6S2+ — CID 123500792

IUPAC3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid
SMILESC[N+]1(CCCS(=O)(=O)O)CCN(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C11H24N2O6S2/c1-13(7-3-11-21(17,18)19)8-5-12(6-9-13)4-2-10-20(14,15)16/h2-11H2,1H3,(H-,14,15,16,17,18,19)/p+1
InChIKeyGRYMNDPDIKWNQL-UHFFFAOYSA-O
MW345.46 g/mol
LogP-0.70
Rot. Bonds8

About 3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid

3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid (PubChem CID 123500792) has the molecular formula C11H25N2O6S2+ and a molecular weight of 345.46 g/mol. Its IUPAC name is 3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid
PubChem CID123500792
Molecular FormulaC11H25N2O6S2+
Molecular Weight345.46 g/mol
Exact Mass345.11
IUPAC Name3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid
SMILESC[N+]1(CCCS(=O)(=O)O)CCN(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C11H24N2O6S2/c1-13(7-3-11-21(17,18)19)8-5-12(6-9-13)4-2-10-20(14,15)16/h2-11H2,1H3,(H-,14,15,16,17,18,19)/p+1
InChIKeyGRYMNDPDIKWNQL-UHFFFAOYSA-O
XLogP-0.70
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid
CID 167111831
3-(1-methyl-4-propan-2-ylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
CID 171465514
4-butyl-1-hexyl-1-methylpiperazin-1-ium
CID 171634022
sodium;hydride;3-morpholin-4-ylpropane-1-sulfonic acid
CID 172999805
12-morpholin-4-yldodecane-1-sulfonic acid
CID 18415240
10-[4-(2-hydroxyethyl)piperazin-1-yl]decane-1-sulfonic acid
CID 132598884
1-morpholin-4-ylpropane-1-sulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid
CID 175062577
CID 88531629
CID 88531629
3-(3,3-difluoropiperidin-1-yl)propane-1-sulfonic acid
CID 175429704
3-[1-methyl-4-(2-methylprop-2-enoyloxymethyl)-4-(3-sulfopropyl)piperazine-1,4-diium-1-yl]propane-1-sulfonic acid
CID 89082120
3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid
CID 118436012
1-[10-(1,4-dimethylpiperazin-1-ium-1-yl)decyl]-1,4-dimethylpiperazin-1-ium
CID 156599398

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid (CID 123500792) is 3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid is C[N+]1(CCCS(=O)(=O)O)CCN(CCCS(=O)(=O)O)CC1.
What is the InChIKey of 3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is GRYMNDPDIKWNQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H24N2O6S2/c1-13(7-3-11-21(17,18)19)8-5-12(6-9-13)4-2-10-20(14,15)16/h2-11H2,1H3,(H-,14,15,16,17,18,19)/p+1.
What are the key properties of 3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid?
3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 345.46 g/mol, XLogP of -0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 123500792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).