4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile

C26H35N3O3 — CID 22859183

IUPAC4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile
SMILES[2H]c1c([2H])c(OCCCCCCCCCCC(CO)CO)c([2H])c([2H])c1/N=N/c1ccc(C#N)cc1
InChIInChI=1S/C26H35N3O3/c27-19-22-10-12-24(13-11-22)28-29-25-14-16-26(17-15-25)32-18-8-6-4-2-1-3-5-7-9-23(20-30)21-31/h10-17,23,30-31H,1-9,18,20-21H2/b29-28+/i14D,15D,16D,17D
InChIKeyVDCGNOCTNMAYRX-TVXVIQABSA-N
MW441.61 g/mol
LogP6.46
Rot. Bonds16

About 4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile

4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile (PubChem CID 22859183) has the molecular formula C26H35N3O3 and a molecular weight of 441.61 g/mol. Its IUPAC name is 4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile
PubChem CID22859183
Molecular FormulaC26H35N3O3
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Name4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile
SMILES[2H]c1c([2H])c(OCCCCCCCCCCC(CO)CO)c([2H])c([2H])c1/N=N/c1ccc(C#N)cc1
InChIInChI=1S/C26H35N3O3/c27-19-22-10-12-24(13-11-22)28-29-25-14-16-26(17-15-25)32-18-8-6-4-2-1-3-5-7-9-23(20-30)21-31/h10-17,23,30-31H,1-9,18,20-21H2/b29-28+/i14D,15D,16D,17D
InChIKeyVDCGNOCTNMAYRX-TVXVIQABSA-N
XLogP6.46
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile
CID 100923837
4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile
CID 100919075
2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol
CID 100945989
4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile
CID 102123942
ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate
CID 18728981
4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
CID 102123938
4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile
CID 71356146
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile
CID 101187241
4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile
CID 87875753
10-[4-[[4-(10-hydroxydecoxy)phenyl]diazenyl]phenoxy]decan-1-ol
CID 100941913
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexan-1-ol
CID 44604101

Frequently Asked Questions

What is the IUPAC name of 4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile?
The IUPAC name of 4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile (CID 22859183) is 4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile.
What is the SMILES notation for 4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile?
The canonical SMILES for 4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile is [2H]c1c([2H])c(OCCCCCCCCCCC(CO)CO)c([2H])c([2H])c1/N=N/c1ccc(C#N)cc1.
What is the InChIKey of 4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile?
The InChIKey is VDCGNOCTNMAYRX-TVXVIQABSA-N. The full InChI is InChI=1S/C26H35N3O3/c27-19-22-10-12-24(13-11-22)28-29-25-14-16-26(17-15-25)32-18-8-6-4-2-1-3-5-7-9-23(20-30)21-31/h10-17,23,30-31H,1-9,18,20-21H2/b29-28+/i14D,15D,16D,17D.
What are the key properties of 4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile?
4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile has a molecular weight of 441.61 g/mol, XLogP of 6.46, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile is sourced from PubChem (CID 22859183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).