2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid

C21H35NO4S — CID 136835607

IUPAC2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid
SMILESCCCCCCCCCCCCc1ccc(O)c(/C=N/CCS(=O)(=O)O)c1
InChIInChI=1S/C21H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14-21(23)20(17-19)18-22-15-16-27(24,25)26/h13-14,17-18,23H,2-12,15-16H2,1H3,(H,24,25,26)/b22-18+
InChIKeyGTELNQXLSCDPOI-RELWKKBWSA-N
MW397.58 g/mol
LogP5.16
Rot. Bonds15

About 2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid

2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid (PubChem CID 136835607) has the molecular formula C21H35NO4S and a molecular weight of 397.58 g/mol. Its IUPAC name is 2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid
PubChem CID136835607
Molecular FormulaC21H35NO4S
Molecular Weight397.58 g/mol
Exact Mass397.23
IUPAC Name2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid
SMILESCCCCCCCCCCCCc1ccc(O)c(/C=N/CCS(=O)(=O)O)c1
InChIInChI=1S/C21H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14-21(23)20(17-19)18-22-15-16-27(24,25)26/h13-14,17-18,23H,2-12,15-16H2,1H3,(H,24,25,26)/b22-18+
InChIKeyGTELNQXLSCDPOI-RELWKKBWSA-N
XLogP5.16
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol
CID 136835691
sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate
CID 102464522
4-dodecyl-2-[(E)-hydroxyiminomethyl]phenol
CID 135441937
4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol
CID 136883501
magnesium;hydride;2-hydroxy-5-nonylbenzaldehyde
CID 174742388
2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol
CID 140600781
4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 140600939
2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol
CID 136916194
2-hydroxy-4-pentadecylbenzaldehyde
CID 3270829
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
4-fluoro-2-(pentyliminomethyl)phenol
CID 144549323
2-ethyl-5-nonylphenol
CID 54394722

Frequently Asked Questions

What is the IUPAC name of 2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid?
The IUPAC name of 2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid (CID 136835607) is 2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid?
The canonical SMILES for 2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid is CCCCCCCCCCCCc1ccc(O)c(/C=N/CCS(=O)(=O)O)c1.
What is the InChIKey of 2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid?
The InChIKey is GTELNQXLSCDPOI-RELWKKBWSA-N. The full InChI is InChI=1S/C21H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14-21(23)20(17-19)18-22-15-16-27(24,25)26/h13-14,17-18,23H,2-12,15-16H2,1H3,(H,24,25,26)/b22-18+.
What are the key properties of 2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid?
2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid has a molecular weight of 397.58 g/mol, XLogP of 5.16, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid is sourced from PubChem (CID 136835607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).