1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid

C10H22N2O12S2 — CID 90765771

About 1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid

1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid (PubChem CID 90765771) has the molecular formula C10H22N2O12S2 and a molecular weight of 426.42 g/mol. Its IUPAC name is 1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid
• PubChem CID: 90765771
• Molecular Formula: C10H22N2O12S2
• Molecular Weight: 426.42 g/mol
• Exact Mass: 426.06
• IUPAC Name: 1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)C(O)C(O)C(O)N1CCN(C(O)C(O)C(O)S(=O)(=O)O)CC1
• InChI: InChI=1S/C10H22N2O12S2/c13-5(9(17)25(19,20)21)7(15)11-1-2-12(4-3-11)8(16)6(14)10(18)26(22,23)24/h5-10,13-18H,1-4H2,(H,19,20,21)(H,22,23,24)
• InChIKey: LKIKOAONSOJCRV-UHFFFAOYSA-N
• XLogP: -5.62
• TPSA: 236.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	426.42
LogP ≤ 5	-5.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid?

The IUPAC name of 1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid (CID 90765771) is 1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid is O=S(=O)(O)C(O)C(O)C(O)N1CCN(C(O)C(O)C(O)S(=O)(=O)O)CC1.

What is the InChIKey of 1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid?

The InChIKey is LKIKOAONSOJCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O12S2/c13-5(9(17)25(19,20)21)7(15)11-1-2-12(4-3-11)8(16)6(14)10(18)26(22,23)24/h5-10,13-18H,1-4H2,(H,19,20,21)(H,22,23,24).

What are the key properties of 1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid?

1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid has a molecular weight of 426.42 g/mol, XLogP of -5.62, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 90765771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).