3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid

C14H30N2O9S2 — CID 58570128

IUPAC3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid
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)
InChIKeyGDQBYQURZDWJFB-UHFFFAOYSA-N
MW434.53 g/mol
LogP-0.99
Rot. Bonds17

About 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid

3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid (PubChem CID 58570128) has the molecular formula C14H30N2O9S2 and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid
PubChem CID58570128
Molecular FormulaC14H30N2O9S2
Molecular Weight434.53 g/mol
Exact Mass434.14
IUPAC Name3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid
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)
InChIKeyGDQBYQURZDWJFB-UHFFFAOYSA-N
XLogP-0.99
TPSA159.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-sulfopropyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid (CID 58570128) is 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid 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-sulfopropyl)amino]propane-1-sulfonic acid?
The InChIKey is GDQBYQURZDWJFB-UHFFFAOYSA-N. 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).
What are the key properties of 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid?
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid has a molecular weight of 434.53 g/mol, XLogP of -0.99, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 58570128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).