2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile

C38H58N6O — CID 144565113

IUPAC2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile
SMILESCCCCCCOCc1cc(C#N)c(/N=N/c2ccc(N(CC(CC)CCCC)CC(CC)CCCC)cc2NC)c(C#N)c1
InChIInChI=1S/C38H58N6O/c1-7-12-15-16-21-45-29-32-22-33(25-39)38(34(23-32)26-40)43-42-36-20-19-35(24-37(36)41-6)44(27-30(10-4)17-13-8-2)28-31(11-5)18-14-9-3/h19-20,22-24,30-31,41H,7-18,21,27-29H2,1-6H3/b43-42+
InChIKeyPIBMGTMSHOLLIT-HBSCQBRPSA-N
MW614.92 g/mol
LogP11.22
Rot. Bonds23

About 2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile

2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile (PubChem CID 144565113) has the molecular formula C38H58N6O and a molecular weight of 614.92 g/mol. Its IUPAC name is 2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile
PubChem CID144565113
Molecular FormulaC38H58N6O
Molecular Weight614.92 g/mol
Exact Mass614.47
IUPAC Name2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile
SMILESCCCCCCOCc1cc(C#N)c(/N=N/c2ccc(N(CC(CC)CCCC)CC(CC)CCCC)cc2NC)c(C#N)c1
InChIInChI=1S/C38H58N6O/c1-7-12-15-16-21-45-29-32-22-33(25-39)38(34(23-32)26-40)43-42-36-20-19-35(24-37(36)41-6)44(27-30(10-4)17-13-8-2)28-31(11-5)18-14-9-3/h19-20,22-24,30-31,41H,7-18,21,27-29H2,1-6H3/b43-42+
InChIKeyPIBMGTMSHOLLIT-HBSCQBRPSA-N
XLogP11.22
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.92
LogP ≤ 511.22
H-Bond Donors ≤ 51
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

2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile
CID 118218110
2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile
CID 118218095
[2-[(2,4-dicyanophenyl)diazenyl]-4-(2-ethylhexoxy)-5-[2-ethylhexyl(hexyl)amino]anilino]phosphonic acid
CID 129048601
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791
4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile
CID 71348766
5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile
CID 15325929
4-ethoxy-N,N-bis(2-ethylhexyl)aniline
CID 59373143
2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate
CID 144635586
2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile
CID 63510951
4-(pentoxymethyl)benzonitrile
CID 43275136
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile (CID 144565113) is 2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile is CCCCCCOCc1cc(C#N)c(/N=N/c2ccc(N(CC(CC)CCCC)CC(CC)CCCC)cc2NC)c(C#N)c1.
What is the InChIKey of 2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile?
The InChIKey is PIBMGTMSHOLLIT-HBSCQBRPSA-N. The full InChI is InChI=1S/C38H58N6O/c1-7-12-15-16-21-45-29-32-22-33(25-39)38(34(23-32)26-40)43-42-36-20-19-35(24-37(36)41-6)44(27-30(10-4)17-13-8-2)28-31(11-5)18-14-9-3/h19-20,22-24,30-31,41H,7-18,21,27-29H2,1-6H3/b43-42+.
What are the key properties of 2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile?
2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile has a molecular weight of 614.92 g/mol, XLogP of 11.22, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 144565113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).