4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline

C44H65N7O6 — CID 157402908

IUPAC4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline
SMILESCCCCC(CC)COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OCC(CC)CCCC)cc1/N=N/c1ccc(N(C)CC(CC)CCCC)cc1C
InChIInChI=1S/C44H65N7O6/c1-9-15-18-33(12-4)29-49(8)36-21-23-38(32(7)25-36)45-47-40-27-44(57-31-35(14-6)20-17-11-3)41(28-43(40)56-30-34(13-5)19-16-10-2)48-46-39-24-22-37(50(52)53)26-42(39)51(54)55/h21-28,33-35H,9-20,29-31H2,1-8H3/b47-45+,48-46+
InChIKeyUHTRCJZEWORHLY-MLGMXDONSA-N
MW788.05 g/mol
LogP14.49
Rot. Bonds27

About 4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline

4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline (PubChem CID 157402908) has the molecular formula C44H65N7O6 and a molecular weight of 788.05 g/mol. Its IUPAC name is 4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline.

Molecular Properties

Compound Name4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline
PubChem CID157402908
Molecular FormulaC44H65N7O6
Molecular Weight788.05 g/mol
Exact Mass787.50
IUPAC Name4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline
SMILESCCCCC(CC)COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OCC(CC)CCCC)cc1/N=N/c1ccc(N(C)CC(CC)CCCC)cc1C
InChIInChI=1S/C44H65N7O6/c1-9-15-18-33(12-4)29-49(8)36-21-23-38(32(7)25-36)45-47-40-27-44(57-31-35(14-6)20-17-11-3)41(28-43(40)56-30-34(13-5)19-16-10-2)48-46-39-24-22-37(50(52)53)26-42(39)51(54)55/h21-28,33-35H,9-20,29-31H2,1-8H3/b47-45+,48-46+
InChIKeyUHTRCJZEWORHLY-MLGMXDONSA-N
XLogP14.49
TPSA157.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.05
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
CID 90285716
2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane
CID 144980214
4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate
CID 131741528
[4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium
CID 21307410
4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene
CID 63535169
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-N,3-dimethylaniline
CID 154532686
N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline
CID 59215593
2-ethylhexyl 2-amino-4-nitrobenzoate
CID 63540157
2-amino-4-nitrophenol;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-N-hexyl-5-nitroaniline;2-(2-ethylhexoxy)-N-(2-ethylhexyl)-5-nitroaniline
CID 159137300
N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine
CID 82925925
4-(dibutylamino)-1-[(2,4-dinitrophenyl)diazenyl]naphthalen-2-ol
CID 136900153
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline?
The IUPAC name of 4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline (CID 157402908) is 4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline.
What is the SMILES notation for 4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline?
The canonical SMILES for 4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline is CCCCC(CC)COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OCC(CC)CCCC)cc1/N=N/c1ccc(N(C)CC(CC)CCCC)cc1C.
What is the InChIKey of 4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline?
The InChIKey is UHTRCJZEWORHLY-MLGMXDONSA-N. The full InChI is InChI=1S/C44H65N7O6/c1-9-15-18-33(12-4)29-49(8)36-21-23-38(32(7)25-36)45-47-40-27-44(57-31-35(14-6)20-17-11-3)41(28-43(40)56-30-34(13-5)19-16-10-2)48-46-39-24-22-37(50(52)53)26-42(39)51(54)55/h21-28,33-35H,9-20,29-31H2,1-8H3/b47-45+,48-46+.
What are the key properties of 4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline?
4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline has a molecular weight of 788.05 g/mol, XLogP of 14.49, 27 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline is sourced from PubChem (CID 157402908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).