3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate

C14H28N2O9S2-2 — CID 58570127

IUPAC3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate
SMILESCC(=O)NCCOCCOCCN(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-]
InChIInChI=1S/C14H30N2O9S2/c1-14(17)15-4-8-24-10-11-25-9-7-16(5-2-12-26(18,19)20)6-3-13-27(21,22)23/h2-13H2,1H3,(H,15,17)(H,18,19,20)(H,21,22,23)/p-2
InChIKeyGDQBYQURZDWJFB-UHFFFAOYSA-L
MW432.52 g/mol
LogP-1.67
Rot. Bonds17

About 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate

3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate (PubChem CID 58570127) has the molecular formula C14H28N2O9S2-2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate
PubChem CID58570127
Molecular FormulaC14H28N2O9S2-2
Molecular Weight432.52 g/mol
Exact Mass432.12
IUPAC Name3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate
SMILESCC(=O)NCCOCCOCCN(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-]
InChIInChI=1S/C14H30N2O9S2/c1-14(17)15-4-8-24-10-11-25-9-7-16(5-2-12-26(18,19)20)6-3-13-27(21,22)23/h2-13H2,1H3,(H,15,17)(H,18,19,20)(H,21,22,23)/p-2
InChIKeyGDQBYQURZDWJFB-UHFFFAOYSA-L
XLogP-1.67
TPSA165.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate?
The IUPAC name of 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate (CID 58570127) is 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate?
The canonical SMILES for 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate is CC(=O)NCCOCCOCCN(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate?
The InChIKey is GDQBYQURZDWJFB-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H30N2O9S2/c1-14(17)15-4-8-24-10-11-25-9-7-16(5-2-12-26(18,19)20)6-3-13-27(21,22)23/h2-13H2,1H3,(H,15,17)(H,18,19,20)(H,21,22,23)/p-2.
What are the key properties of 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate?
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate has a molecular weight of 432.52 g/mol, XLogP of -1.67, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate is sourced from PubChem (CID 58570127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).