2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate

C18H37NO7S — CID 175449149

IUPAC2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate
SMILESCCCCCCCCCCCC(=O)CC(N)OCCOOS(=O)(=O)OCC
InChIInChI=1S/C18H37NO7S/c1-3-5-6-7-8-9-10-11-12-13-17(20)16-18(19)23-14-15-24-26-27(21,22)25-4-2/h18H,3-16,19H2,1-2H3
InChIKeyWGISLXRBXKIIFI-UHFFFAOYSA-N
MW411.56 g/mol
LogP3.40
Rot. Bonds20

About 2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate

2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate (PubChem CID 175449149) has the molecular formula C18H37NO7S and a molecular weight of 411.56 g/mol. Its IUPAC name is 2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate.

Molecular Properties

Compound Name2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate
PubChem CID175449149
Molecular FormulaC18H37NO7S
Molecular Weight411.56 g/mol
Exact Mass411.23
IUPAC Name2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate
SMILESCCCCCCCCCCCC(=O)CC(N)OCCOOS(=O)(=O)OCC
InChIInChI=1S/C18H37NO7S/c1-3-5-6-7-8-9-10-11-12-13-17(20)16-18(19)23-14-15-24-26-27(21,22)25-4-2/h18H,3-16,19H2,1-2H3
InChIKeyWGISLXRBXKIIFI-UHFFFAOYSA-N
XLogP3.40
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate?
The IUPAC name of 2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate (CID 175449149) is 2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate.
What is the SMILES notation for 2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate?
The canonical SMILES for 2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate is CCCCCCCCCCCC(=O)CC(N)OCCOOS(=O)(=O)OCC.
What is the InChIKey of 2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate?
The InChIKey is WGISLXRBXKIIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO7S/c1-3-5-6-7-8-9-10-11-12-13-17(20)16-18(19)23-14-15-24-26-27(21,22)25-4-2/h18H,3-16,19H2,1-2H3.
What are the key properties of 2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate?
2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate has a molecular weight of 411.56 g/mol, XLogP of 3.40, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-oxotetradecoxy)ethoxy ethyl sulfate is sourced from PubChem (CID 175449149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).