3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate

C14H30N2O6S — CID 153279828

IUPAC3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCOCCOCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C14H30N2O6S/c1-4-21-10-11-22-13-14(17)15-7-5-8-16(2,3)9-6-12-23(18,19)20/h4-13H2,1-3H3,(H-,15,17,18,19,20)
InChIKeyIGCDGEVOTCAHCD-UHFFFAOYSA-N
MW354.47 g/mol
LogP-0.44
Rot. Bonds14

About 3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate

3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 153279828) has the molecular formula C14H30N2O6S and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID153279828
Molecular FormulaC14H30N2O6S
Molecular Weight354.47 g/mol
Exact Mass354.18
IUPAC Name3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCOCCOCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C14H30N2O6S/c1-4-21-10-11-22-13-14(17)15-7-5-8-16(2,3)9-6-12-23(18,19)20/h4-13H2,1-3H3,(H-,15,17,18,19,20)
InChIKeyIGCDGEVOTCAHCD-UHFFFAOYSA-N
XLogP-0.44
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(propanoylsulfamoyl)-N-[2-(2-propoxyethoxy)ethyl]propanamide
CID 57740859
3-(methylsulfamoyl)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide
CID 57740861
3-(methylsulfamoyl)-N-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]propanamide
CID 57740866
N-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-(propanoylsulfamoyl)propanamide
CID 57740897
N-[2-(2-ethoxyethoxy)ethyl]-4-(propanoylsulfamoyl)butanamide
CID 57740904
3-[2-[2-(2-Acetamidoethoxy)ethoxy]ethyl-(3-sulfonatopropyl)amino]propane-1-sulfonate
CID 58570127
3-[2-[2-(2-Acetamidoethoxy)ethoxy]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 58570128
3-[2-(2-Acetamidoethoxy)ethoxy]propane-1-sulfonic acid
CID 58570149
N-[2-(2-methoxyethoxy)ethyl]-4-(propanoylsulfamoyl)butanamide
CID 59783181
N-butyl-2-[2-[2-[4-(hexylsulfamoyl)butylamino]ethoxy]ethoxy]acetamide
CID 87270490
N-[2-(2-ethoxyethoxy)ethyl]-3-(methylsulfamoyl)propanamide
CID 90428996
2-[2-(2-aminoethoxy)ethoxy]-N-(2-sulfanylpropyl)acetamide
CID 145157687

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate (CID 153279828) is 3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate is CCOCCOCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is IGCDGEVOTCAHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O6S/c1-4-21-10-11-22-13-14(17)15-7-5-8-16(2,3)9-6-12-23(18,19)20/h4-13H2,1-3H3,(H-,15,17,18,19,20).
What are the key properties of 3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 354.47 g/mol, XLogP of -0.44, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 153279828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).