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

C28H57NO4S — CID 153323380

IUPACethyl sulfate;20-prop-2-enyltricos-22-enylazanium
SMILESC=CCC(CC=C)CCCCCCCCCCCCCCCCCCC[NH3+].CCOS(=O)(=O)[O-]
InChIInChI=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)
InChIKeyNZTBBDBNURWGJB-UHFFFAOYSA-N
MW503.83 g/mol
LogP7.50
Rot. Bonds25

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 Nameethyl sulfate;20-prop-2-enyltricos-22-enylazanium
PubChem CID153323380
Molecular FormulaC28H57NO4S
Molecular Weight503.83 g/mol
Exact Mass503.40
IUPAC Nameethyl sulfate;20-prop-2-enyltricos-22-enylazanium
SMILESC=CCC(CC=C)CCCCCCCCCCCCCCCCCCC[NH3+].CCOS(=O)(=O)[O-]
InChIInChI=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)
InChIKeyNZTBBDBNURWGJB-UHFFFAOYSA-N
XLogP7.50
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.83
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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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).