bis(3-(ethylamino)phenol);sulfuric acid

C16H24N2O6S — CID 44630284

IUPACbis(3-(ethylamino)phenol);sulfuric acid
SMILESCCNc1cccc(O)c1.CCNc1cccc(O)c1.O=S(=O)(O)O
InChIInChI=1S/2C8H11NO.H2O4S/c2*1-2-9-7-4-3-5-8(10)6-7;1-5(2,3)4/h2*3-6,9-10H,2H2,1H3;(H2,1,2,3,4)
InChIKeyCLHKUUQJWJTXSF-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.00
Rot. Bonds4

About bis(3-(ethylamino)phenol);sulfuric acid

bis(3-(ethylamino)phenol);sulfuric acid (PubChem CID 44630284) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is bis(3-(ethylamino)phenol);sulfuric acid.

Molecular Properties

Compound Namebis(3-(ethylamino)phenol);sulfuric acid
PubChem CID44630284
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Namebis(3-(ethylamino)phenol);sulfuric acid
SMILESCCNc1cccc(O)c1.CCNc1cccc(O)c1.O=S(=O)(O)O
InChIInChI=1S/2C8H11NO.H2O4S/c2*1-2-9-7-4-3-5-8(10)6-7;1-5(2,3)4/h2*3-6,9-10H,2H2,1H3;(H2,1,2,3,4)
InChIKeyCLHKUUQJWJTXSF-UHFFFAOYSA-N
XLogP3.00
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 53.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Edrophonium Chloride
CID 8307
Edrophonium
CID 3202
Metol
CID 5930
3-(Diethylamino)phenol
CID 7062
3-Hydroxy-N-phenylaniline
CID 7546
N,N-Dibutyl-3-aminophenol
CID 601234
Benzenaminium, N-ethyl-3-hydroxy-N,N-dimethyl-, bromide (1:1)
CID 9336
3-Ethylaminophenol
CID 578991
1-(3-Hydroxyphenyl)-4-propylpiperazine
CID 22397846
p-(Methylamino)phenol sulphate
CID 74737
2-[(3-Hydroxyphenyl)amino]acetamide
CID 81649
Bis[ethyl(4-hydroxy-o-tolyl)ammonium] sulphate
CID 109925

Frequently Asked Questions

What is the IUPAC name of bis(3-(ethylamino)phenol);sulfuric acid?
The IUPAC name of bis(3-(ethylamino)phenol);sulfuric acid (CID 44630284) is bis(3-(ethylamino)phenol);sulfuric acid.
What is the SMILES notation for bis(3-(ethylamino)phenol);sulfuric acid?
The canonical SMILES for bis(3-(ethylamino)phenol);sulfuric acid is CCNc1cccc(O)c1.CCNc1cccc(O)c1.O=S(=O)(O)O.
What is the InChIKey of bis(3-(ethylamino)phenol);sulfuric acid?
The InChIKey is CLHKUUQJWJTXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11NO.H2O4S/c2*1-2-9-7-4-3-5-8(10)6-7;1-5(2,3)4/h2*3-6,9-10H,2H2,1H3;(H2,1,2,3,4).
What are the key properties of bis(3-(ethylamino)phenol);sulfuric acid?
bis(3-(ethylamino)phenol);sulfuric acid has a molecular weight of 372.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(ethylamino)phenol);sulfuric acid is sourced from PubChem (CID 44630284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).