[2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene

C22H38N2O2S — CID 20731674

IUPAC[2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene
SMILES[H]/N=N/c1cc(OCCCC)c(SCC(CC)CCCC)cc1OCCCC
InChIInChI=1S/C22H38N2O2S/c1-5-9-12-18(8-4)17-27-22-16-20(25-13-10-6-2)19(24-23)15-21(22)26-14-11-7-3/h15-16,18,23H,5-14,17H2,1-4H3/b24-23+
InChIKeyJVRAPASAPZWGOY-WCWDXBQESA-N
MW394.63 g/mol
LogP8.02
Rot. Bonds16

About [2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene

[2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene (PubChem CID 20731674) has the molecular formula C22H38N2O2S and a molecular weight of 394.63 g/mol. Its IUPAC name is [2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene.

Molecular Properties

Compound Name[2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene
PubChem CID20731674
Molecular FormulaC22H38N2O2S
Molecular Weight394.63 g/mol
Exact Mass394.27
IUPAC Name[2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene
SMILES[H]/N=N/c1cc(OCCCC)c(SCC(CC)CCCC)cc1OCCCC
InChIInChI=1S/C22H38N2O2S/c1-5-9-12-18(8-4)17-27-22-16-20(25-13-10-6-2)19(24-23)15-21(22)26-14-11-7-3/h15-16,18,23H,5-14,17H2,1-4H3/b24-23+
InChIKeyJVRAPASAPZWGOY-WCWDXBQESA-N
XLogP8.02
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 58.02
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene?
The IUPAC name of [2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene (CID 20731674) is [2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene.
What is the SMILES notation for [2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene?
The canonical SMILES for [2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene is [H]/N=N/c1cc(OCCCC)c(SCC(CC)CCCC)cc1OCCCC.
What is the InChIKey of [2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene?
The InChIKey is JVRAPASAPZWGOY-WCWDXBQESA-N. The full InChI is InChI=1S/C22H38N2O2S/c1-5-9-12-18(8-4)17-27-22-16-20(25-13-10-6-2)19(24-23)15-21(22)26-14-11-7-3/h15-16,18,23H,5-14,17H2,1-4H3/b24-23+.
What are the key properties of [2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene?
[2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene has a molecular weight of 394.63 g/mol, XLogP of 8.02, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dibutoxy-4-(2-ethylhexylsulfanyl)phenyl]diazene is sourced from PubChem (CID 20731674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).