2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid

C19H40N4O9S2 — CID 88537868

About 2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid

2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid (PubChem CID 88537868) has the molecular formula C19H40N4O9S2 and a molecular weight of 532.68 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid
• PubChem CID: 88537868
• Molecular Formula: C19H40N4O9S2
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.22
• IUPAC Name: 2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid
• SMILES: O=S(=O)(O)CCN1CCN(CCO)C(CCC(O)OS(=O)(=O)CCN2CCN(CCO)CC2)C1
• InChI: InChI=1S/C19H40N4O9S2/c24-13-9-20-3-5-21(6-4-20)12-16-34(30,31)32-19(26)2-1-18-17-22(11-15-33(27,28)29)7-8-23(18)10-14-25/h18-19,24-26H,1-17H2,(H,27,28,29)
• InChIKey: WKWMPKJOFNMUAN-UHFFFAOYSA-N
• XLogP: -3.09
• TPSA: 171.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid?

The IUPAC name of 2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid (CID 88537868) is 2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid.

What is the SMILES notation for 2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid?

The canonical SMILES for 2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid is O=S(=O)(O)CCN1CCN(CCO)C(CCC(O)OS(=O)(=O)CCN2CCN(CCO)CC2)C1.

What is the InChIKey of 2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid?

The InChIKey is WKWMPKJOFNMUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O9S2/c24-13-9-20-3-5-21(6-4-20)12-16-34(30,31)32-19(26)2-1-18-17-22(11-15-33(27,28)29)7-8-23(18)10-14-25/h18-19,24-26H,1-17H2,(H,27,28,29).

What are the key properties of 2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid?

2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid has a molecular weight of 532.68 g/mol, XLogP of -3.09, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 88537868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).