ethyl sulfate;5,7,9-triethyltridecan-7-ylazanium

C21H47NO4S — CID 21149838

IUPACethyl sulfate;5,7,9-triethyltridecan-7-ylazanium
SMILESCCCCC(CC)CC([NH3+])(CC)CC(CC)CCCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C19H41N.C2H6O4S/c1-6-11-13-17(8-3)15-19(20,10-5)16-18(9-4)14-12-7-2;1-2-6-7(3,4)5/h17-18H,6-16,20H2,1-5H3;2H2,1H3,(H,3,4,5)
InChIKeyQMZJWXJFEIXBAU-UHFFFAOYSA-N
MW409.68 g/mol
LogP5.07
Rot. Bonds15

About ethyl sulfate;5,7,9-triethyltridecan-7-ylazanium

ethyl sulfate;5,7,9-triethyltridecan-7-ylazanium (PubChem CID 21149838) has the molecular formula C21H47NO4S and a molecular weight of 409.68 g/mol. Its IUPAC name is ethyl sulfate;5,7,9-triethyltridecan-7-ylazanium.

Molecular Properties

Compound Nameethyl sulfate;5,7,9-triethyltridecan-7-ylazanium
PubChem CID21149838
Molecular FormulaC21H47NO4S
Molecular Weight409.68 g/mol
Exact Mass409.32
IUPAC Nameethyl sulfate;5,7,9-triethyltridecan-7-ylazanium
SMILESCCCCC(CC)CC([NH3+])(CC)CC(CC)CCCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C19H41N.C2H6O4S/c1-6-11-13-17(8-3)15-19(20,10-5)16-18(9-4)14-12-7-2;1-2-6-7(3,4)5/h17-18H,6-16,20H2,1-5H3;2H2,1H3,(H,3,4,5)
InChIKeyQMZJWXJFEIXBAU-UHFFFAOYSA-N
XLogP5.07
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.68
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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;5,7,9-triethyltridecan-7-ylazanium?
The IUPAC name of ethyl sulfate;5,7,9-triethyltridecan-7-ylazanium (CID 21149838) is ethyl sulfate;5,7,9-triethyltridecan-7-ylazanium.
What is the SMILES notation for ethyl sulfate;5,7,9-triethyltridecan-7-ylazanium?
The canonical SMILES for ethyl sulfate;5,7,9-triethyltridecan-7-ylazanium is CCCCC(CC)CC([NH3+])(CC)CC(CC)CCCC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;5,7,9-triethyltridecan-7-ylazanium?
The InChIKey is QMZJWXJFEIXBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N.C2H6O4S/c1-6-11-13-17(8-3)15-19(20,10-5)16-18(9-4)14-12-7-2;1-2-6-7(3,4)5/h17-18H,6-16,20H2,1-5H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl sulfate;5,7,9-triethyltridecan-7-ylazanium?
ethyl sulfate;5,7,9-triethyltridecan-7-ylazanium has a molecular weight of 409.68 g/mol, XLogP of 5.07, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;5,7,9-triethyltridecan-7-ylazanium is sourced from PubChem (CID 21149838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).