2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline

C20H19N5O3S — CID 21343265

IUPAC2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline
SMILESCc1cc(/N=N/c2ccc(/N=N/c3ccc(SOOO)cc3)cc2)c(C)cc1N
InChIInChI=1S/C20H19N5O3S/c1-13-12-20(14(2)11-19(13)21)25-24-16-5-3-15(4-6-16)22-23-17-7-9-18(10-8-17)29-28-27-26/h3-12,26H,21H2,1-2H3/b23-22+,25-24+
InChIKeyRPYHHJAMSOYBHA-VTJHEJDCSA-N
MW409.47 g/mol
LogP7.14
Rot. Bonds7

About 2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline

2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline (PubChem CID 21343265) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline.

Molecular Properties

Compound Name2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline
PubChem CID21343265
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline
SMILESCc1cc(/N=N/c2ccc(/N=N/c3ccc(SOOO)cc3)cc2)c(C)cc1N
InChIInChI=1S/C20H19N5O3S/c1-13-12-20(14(2)11-19(13)21)25-24-16-5-3-15(4-6-16)22-23-17-7-9-18(10-8-17)29-28-27-26/h3-12,26H,21H2,1-2H3/b23-22+,25-24+
InChIKeyRPYHHJAMSOYBHA-VTJHEJDCSA-N
XLogP7.14
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline?
The IUPAC name of 2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline (CID 21343265) is 2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline.
What is the SMILES notation for 2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline?
The canonical SMILES for 2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline is Cc1cc(/N=N/c2ccc(/N=N/c3ccc(SOOO)cc3)cc2)c(C)cc1N.
What is the InChIKey of 2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline?
The InChIKey is RPYHHJAMSOYBHA-VTJHEJDCSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-13-12-20(14(2)11-19(13)21)25-24-16-5-3-15(4-6-16)22-23-17-7-9-18(10-8-17)29-28-27-26/h3-12,26H,21H2,1-2H3/b23-22+,25-24+.
What are the key properties of 2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline?
2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline has a molecular weight of 409.47 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]aniline is sourced from PubChem (CID 21343265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).