Ethyl sulfate;20-prop-2-enyltricos-22-enylazanium

C₂₈H₅₇NO₄S — CID 153323380

About Ethyl sulfate;20-prop-2-enyltricos-22-enylazanium

Ethyl sulfate;20-prop-2-enyltricos-22-enylazanium (PubChem CID 153323380) has the molecular formula C₂₈H₅₇NO₄S and a molecular weight of 503.83 g/mol. Its IUPAC name is ethyl sulfate;20-prop-2-enyltricos-22-enylazanium.

Molecular Properties

• Compound Name: Ethyl sulfate;20-prop-2-enyltricos-22-enylazanium
• PubChem CID: 153323380
• Molecular Formula: C₂₈H₅₇NO₄S
• Molecular Weight: 503.83 g/mol
• Exact Mass: 503.40
• IUPAC Name: ethyl sulfate;20-prop-2-enyltricos-22-enylazanium
• SMILES: C=CCC(CC=C)CCCCCCCCCCCCCCCCCCC[NH3+].CCOS(=O)(=O)[O-]
• InChI: InChI=1S/C26H51N.C2H6O4S/c1-3-22-26(23-4-2)24-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-25-27;1-2-6-7(3,4)5/h3-4,26H,1-2,5-25,27H2;2H2,1H3,(H,3,4,5)
• InChIKey: NZTBBDBNURWGJB-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.83
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl sulfate;20-prop-2-enyltricos-22-enylazanium?

The IUPAC name of Ethyl sulfate;20-prop-2-enyltricos-22-enylazanium (CID 153323380) is ethyl sulfate;20-prop-2-enyltricos-22-enylazanium.

What is the SMILES notation for Ethyl sulfate;20-prop-2-enyltricos-22-enylazanium?

The canonical SMILES for Ethyl sulfate;20-prop-2-enyltricos-22-enylazanium is C=CCC(CC=C)CCCCCCCCCCCCCCCCCCC[NH3+].CCOS(=O)(=O)[O-].

What is the InChIKey of Ethyl sulfate;20-prop-2-enyltricos-22-enylazanium?

The InChIKey is NZTBBDBNURWGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N.C2H6O4S/c1-3-22-26(23-4-2)24-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-25-27;1-2-6-7(3,4)5/h3-4,26H,1-2,5-25,27H2;2H2,1H3,(H,3,4,5).

What are the key properties of Ethyl sulfate;20-prop-2-enyltricos-22-enylazanium?

Ethyl sulfate;20-prop-2-enyltricos-22-enylazanium has a molecular weight of 503.83 g/mol, XLogP of 7.50, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl sulfate;20-prop-2-enyltricos-22-enylazanium is sourced from PubChem (CID 153323380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153323380 — identifiers, structure, computed properties (public domain)

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