azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate

C23H43NO8S — CID 24778

IUPACazanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate
SMILESCCCCCCCCCc1ccc(OCCOCCOCCOCCOS(=O)(=O)[O-])cc1.[NH4+]
InChIInChI=1S/C23H40O8S.H3N/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)30-20-18-28-16-14-27-15-17-29-19-21-31-32(24,25)26;/h10-13H,2-9,14-21H2,1H3,(H,24,25,26);1H3
InChIKeyXMRUJYGYYCLRGJ-UHFFFAOYSA-N
MW493.66 g/mol
LogP4.26
Rot. Bonds22

About azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate

azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate (PubChem CID 24778) has the molecular formula C23H43NO8S and a molecular weight of 493.66 g/mol. Its IUPAC name is azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate.

Molecular Properties

Compound Nameazanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate
PubChem CID24778
Molecular FormulaC23H43NO8S
Molecular Weight493.66 g/mol
Exact Mass493.27
IUPAC Nameazanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate
SMILESCCCCCCCCCc1ccc(OCCOCCOCCOCCOS(=O)(=O)[O-])cc1.[NH4+]
InChIInChI=1S/C23H40O8S.H3N/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)30-20-18-28-16-14-27-15-17-29-19-21-31-32(24,25)26;/h10-13H,2-9,14-21H2,1H3,(H,24,25,26);1H3
InChIKeyXMRUJYGYYCLRGJ-UHFFFAOYSA-N
XLogP4.26
TPSA139.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.26
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate?
The IUPAC name of azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate (CID 24778) is azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate.
What is the SMILES notation for azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate?
The canonical SMILES for azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate is CCCCCCCCCc1ccc(OCCOCCOCCOCCOS(=O)(=O)[O-])cc1.[NH4+].
What is the InChIKey of azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate?
The InChIKey is XMRUJYGYYCLRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O8S.H3N/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)30-20-18-28-16-14-27-15-17-29-19-21-31-32(24,25)26;/h10-13H,2-9,14-21H2,1H3,(H,24,25,26);1H3.
What are the key properties of azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate?
azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate has a molecular weight of 493.66 g/mol, XLogP of 4.26, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate is sourced from PubChem (CID 24778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).