2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid

C24H32N4O2S — CID 102243992

IUPAC2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid
SMILESCCCCCCCCCCSC(/N=N/c1ccccc1C(=O)O)=N/Nc1ccccc1
InChIInChI=1S/C24H32N4O2S/c1-2-3-4-5-6-7-8-14-19-31-24(27-25-20-15-10-9-11-16-20)28-26-22-18-13-12-17-21(22)23(29)30/h9-13,15-18,25H,2-8,14,19H2,1H3,(H,29,30)/b27-24+,28-26+
InChIKeySDOGWENWTOPNKO-NLBMRFQESA-N
MW440.61 g/mol
LogP7.73
Rot. Bonds13

About 2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid

2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid (PubChem CID 102243992) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid
PubChem CID102243992
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid
SMILESCCCCCCCCCCSC(/N=N/c1ccccc1C(=O)O)=N/Nc1ccccc1
InChIInChI=1S/C24H32N4O2S/c1-2-3-4-5-6-7-8-14-19-31-24(27-25-20-15-10-9-11-16-20)28-26-22-18-13-12-17-21(22)23(29)30/h9-13,15-18,25H,2-8,14,19H2,1H3,(H,29,30)/b27-24+,28-26+
InChIKeySDOGWENWTOPNKO-NLBMRFQESA-N
XLogP7.73
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

S-heptyl N-phenylcarbamothioate
CID 118643411
decane;phthalic acid
CID 158763790
2-(decanoyloxydiazenyl)benzoic acid
CID 141322581
2-(heptylideneamino)benzoic acid
CID 24833810
docosane;2-hydroxybenzoic acid
CID 161423500
N-[(E)-undecan-2-ylideneamino]aniline
CID 5356948
S-decyl benzenecarbothioate
CID 11616108
heptyl N-phenylcarbamodithioate
CID 86226187
nonyl N-phenylcarbamodithioate
CID 12948617
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-[[C-acetyl-N-(2-hydroxyanilino)carbonimidoyl]diazenyl]benzoic acid
CID 137207526

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid?
The IUPAC name of 2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid (CID 102243992) is 2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid?
The canonical SMILES for 2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid is CCCCCCCCCCSC(/N=N/c1ccccc1C(=O)O)=N/Nc1ccccc1.
What is the InChIKey of 2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid?
The InChIKey is SDOGWENWTOPNKO-NLBMRFQESA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-2-3-4-5-6-7-8-14-19-31-24(27-25-20-15-10-9-11-16-20)28-26-22-18-13-12-17-21(22)23(29)30/h9-13,15-18,25H,2-8,14,19H2,1H3,(H,29,30)/b27-24+,28-26+.
What are the key properties of 2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid?
2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid has a molecular weight of 440.61 g/mol, XLogP of 7.73, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid is sourced from PubChem (CID 102243992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).