4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile

C24H32N4O3 — CID 102123942

IUPAC4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile
SMILESN#Cc1ccc(/N=N/c2ccc(OCCCCCCCN(CCO)CCO)cc2)cc1
InChIInChI=1S/C24H32N4O3/c25-20-21-6-8-22(9-7-21)26-27-23-10-12-24(13-11-23)31-19-5-3-1-2-4-14-28(15-17-29)16-18-30/h6-13,29-30H,1-5,14-19H2/b27-26+
InChIKeyNRZQOXMMVBCAAT-CYYJNZCTSA-N
MW424.55 g/mol
LogP4.59
Rot. Bonds15

About 4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile

4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile (PubChem CID 102123942) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile
PubChem CID102123942
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile
SMILESN#Cc1ccc(/N=N/c2ccc(OCCCCCCCN(CCO)CCO)cc2)cc1
InChIInChI=1S/C24H32N4O3/c25-20-21-6-8-22(9-7-21)26-27-23-10-12-24(13-11-23)31-19-5-3-1-2-4-14-28(15-17-29)16-18-30/h6-13,29-30H,1-5,14-19H2/b27-26+
InChIKeyNRZQOXMMVBCAAT-CYYJNZCTSA-N
XLogP4.59
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
CID 102123938
2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol
CID 101231376
4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile
CID 103864877
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile
CID 100923837
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
4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile
CID 101187241
4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile
CID 102069288
10-[4-[[4-[10-(dimethylamino)decoxy]phenyl]diazenyl]phenoxy]-N,N-dimethyldecan-1-amine
CID 101082704
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile
CID 22859183

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile?
The IUPAC name of 4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile (CID 102123942) is 4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile.
What is the SMILES notation for 4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile?
The canonical SMILES for 4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile is N#Cc1ccc(/N=N/c2ccc(OCCCCCCCN(CCO)CCO)cc2)cc1.
What is the InChIKey of 4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile?
The InChIKey is NRZQOXMMVBCAAT-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H32N4O3/c25-20-21-6-8-22(9-7-21)26-27-23-10-12-24(13-11-23)31-19-5-3-1-2-4-14-28(15-17-29)16-18-30/h6-13,29-30H,1-5,14-19H2/b27-26+.
What are the key properties of 4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile?
4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile has a molecular weight of 424.55 g/mol, XLogP of 4.59, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile is sourced from PubChem (CID 102123942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).