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

IUPAC2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCN1CCN(CCO)C(CCC(O)OS(=O)(=O)CCN2CCN(CCO)CC2)C1
InChIInChI=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)
InChIKeyWKWMPKJOFNMUAN-UHFFFAOYSA-N
MW532.68 g/mol
LogP-3.09
Rot. Bonds15

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 Name2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid
PubChem CID88537868
Molecular FormulaC19H40N4O9S2
Molecular Weight532.68 g/mol
Exact Mass532.22
IUPAC Name2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCN1CCN(CCO)C(CCC(O)OS(=O)(=O)CCN2CCN(CCO)CC2)C1
InChIInChI=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)
InChIKeyWKWMPKJOFNMUAN-UHFFFAOYSA-N
XLogP-3.09
TPSA171.39 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 5-3.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

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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).