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

C16H24N2O8S — CID 22770197

IUPACacetic acid;bis(4-(methylamino)phenol);sulfuric acid
SMILESCC(=O)O.CNc1ccc(O)cc1.CNc1ccc(O)cc1.O=S(=O)(O)O
InChIInChI=1S/2C7H9NO.C2H4O2.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-2(3)4;1-5(2,3)4/h2*2-5,8-9H,1H3;1H3,(H,3,4);(H2,1,2,3,4)
InChIKeyPZOMITWCHLLDGU-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.31
Rot. Bonds2

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

acetic acid;bis(4-(methylamino)phenol);sulfuric acid (PubChem CID 22770197) has the molecular formula C16H24N2O8S and a molecular weight of 404.44 g/mol. Its IUPAC name is acetic acid;bis(4-(methylamino)phenol);sulfuric acid.

Molecular Properties

Compound Nameacetic acid;bis(4-(methylamino)phenol);sulfuric acid
PubChem CID22770197
Molecular FormulaC16H24N2O8S
Molecular Weight404.44 g/mol
Exact Mass404.13
IUPAC Nameacetic acid;bis(4-(methylamino)phenol);sulfuric acid
SMILESCC(=O)O.CNc1ccc(O)cc1.CNc1ccc(O)cc1.O=S(=O)(O)O
InChIInChI=1S/2C7H9NO.C2H4O2.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-2(3)4;1-5(2,3)4/h2*2-5,8-9H,1H3;1H3,(H,3,4);(H2,1,2,3,4)
InChIKeyPZOMITWCHLLDGU-UHFFFAOYSA-N
XLogP2.31
TPSA176.42 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 52.31
H-Bond Donors ≤ 57
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 acetic acid;bis(4-(methylamino)phenol);sulfuric acid?
The IUPAC name of acetic acid;bis(4-(methylamino)phenol);sulfuric acid (CID 22770197) is acetic acid;bis(4-(methylamino)phenol);sulfuric acid.
What is the SMILES notation for acetic acid;bis(4-(methylamino)phenol);sulfuric acid?
The canonical SMILES for acetic acid;bis(4-(methylamino)phenol);sulfuric acid is CC(=O)O.CNc1ccc(O)cc1.CNc1ccc(O)cc1.O=S(=O)(O)O.
What is the InChIKey of acetic acid;bis(4-(methylamino)phenol);sulfuric acid?
The InChIKey is PZOMITWCHLLDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9NO.C2H4O2.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-2(3)4;1-5(2,3)4/h2*2-5,8-9H,1H3;1H3,(H,3,4);(H2,1,2,3,4).
What are the key properties of acetic acid;bis(4-(methylamino)phenol);sulfuric acid?
acetic acid;bis(4-(methylamino)phenol);sulfuric acid has a molecular weight of 404.44 g/mol, XLogP of 2.31, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(4-(methylamino)phenol);sulfuric acid is sourced from PubChem (CID 22770197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).