ethoxyethane;bis(4-(methylamino)phenol);sulfuric acid

C18H30N2O7S — CID 70243346

IUPACethoxyethane;bis(4-(methylamino)phenol);sulfuric acid
SMILESCCOCC.CNc1ccc(O)cc1.CNc1ccc(O)cc1.O=S(=O)(O)O
InChIInChI=1S/2C7H9NO.C4H10O.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-3-5-4-2;1-5(2,3)4/h2*2-5,8-9H,1H3;3-4H2,1-2H3;(H2,1,2,3,4)
InChIKeyCYBNHZQOAMEIJZ-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.26
Rot. Bonds4

About ethoxyethane;bis(4-(methylamino)phenol);sulfuric acid

ethoxyethane;bis(4-(methylamino)phenol);sulfuric acid (PubChem CID 70243346) has the molecular formula C18H30N2O7S and a molecular weight of 418.51 g/mol. Its IUPAC name is ethoxyethane;bis(4-(methylamino)phenol);sulfuric acid.

Molecular Properties

Compound Nameethoxyethane;bis(4-(methylamino)phenol);sulfuric acid
PubChem CID70243346
Molecular FormulaC18H30N2O7S
Molecular Weight418.51 g/mol
Exact Mass418.18
IUPAC Nameethoxyethane;bis(4-(methylamino)phenol);sulfuric acid
SMILESCCOCC.CNc1ccc(O)cc1.CNc1ccc(O)cc1.O=S(=O)(O)O
InChIInChI=1S/2C7H9NO.C4H10O.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-3-5-4-2;1-5(2,3)4/h2*2-5,8-9H,1H3;3-4H2,1-2H3;(H2,1,2,3,4)
InChIKeyCYBNHZQOAMEIJZ-UHFFFAOYSA-N
XLogP3.26
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxyethane;bis(4-(methylamino)phenol);sulfuric acid?
The IUPAC name of ethoxyethane;bis(4-(methylamino)phenol);sulfuric acid (CID 70243346) is ethoxyethane;bis(4-(methylamino)phenol);sulfuric acid.
What is the SMILES notation for ethoxyethane;bis(4-(methylamino)phenol);sulfuric acid?
The canonical SMILES for ethoxyethane;bis(4-(methylamino)phenol);sulfuric acid is CCOCC.CNc1ccc(O)cc1.CNc1ccc(O)cc1.O=S(=O)(O)O.
What is the InChIKey of ethoxyethane;bis(4-(methylamino)phenol);sulfuric acid?
The InChIKey is CYBNHZQOAMEIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9NO.C4H10O.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-3-5-4-2;1-5(2,3)4/h2*2-5,8-9H,1H3;3-4H2,1-2H3;(H2,1,2,3,4).
What are the key properties of ethoxyethane;bis(4-(methylamino)phenol);sulfuric acid?
ethoxyethane;bis(4-(methylamino)phenol);sulfuric acid has a molecular weight of 418.51 g/mol, XLogP of 3.26, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;bis(4-(methylamino)phenol);sulfuric acid is sourced from PubChem (CID 70243346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).