3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium

C14H31N2O6S+ — CID 153279829

IUPAC3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
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)/p+1
InChIKeyIGCDGEVOTCAHCD-UHFFFAOYSA-O
MW355.48 g/mol
LogP-0.10
Rot. Bonds14

About 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium

3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 153279829) has the molecular formula C14H31N2O6S+ and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID153279829
Molecular FormulaC14H31N2O6S+
Molecular Weight355.48 g/mol
Exact Mass355.19
IUPAC Name3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
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)/p+1
InChIKeyIGCDGEVOTCAHCD-UHFFFAOYSA-O
XLogP-0.10
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium (CID 153279829) is 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium is CCOCCOCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is IGCDGEVOTCAHCD-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium?
3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 355.48 g/mol, XLogP of -0.10, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-ethoxyethoxy)acetyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 153279829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).