N,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline

C32H32N6O — CID 88919689

IUPACN,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=C/c4ccc(C5CO5)cc4)cc3)c(C)c2)cc1
InChIInChI=1S/C32H32N6O/c1-4-38(5-2)30-17-14-28(15-18-30)34-36-29-16-19-31(23(3)20-29)37-35-27-12-10-26(11-13-27)33-21-24-6-8-25(9-7-24)32-22-39-32/h6-21,32H,4-5,22H2,1-3H3/b33-21+,36-34+,37-35+
InChIKeyIUPUFYDCOBLPKH-NTDIIHOQSA-N
MW516.65 g/mol
LogP9.49
Rot. Bonds10

About N,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline

N,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline (PubChem CID 88919689) has the molecular formula C32H32N6O and a molecular weight of 516.65 g/mol. Its IUPAC name is N,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline
PubChem CID88919689
Molecular FormulaC32H32N6O
Molecular Weight516.65 g/mol
Exact Mass516.26
IUPAC NameN,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=C/c4ccc(C5CO5)cc4)cc3)c(C)c2)cc1
InChIInChI=1S/C32H32N6O/c1-4-38(5-2)30-17-14-28(15-18-30)34-36-29-16-19-31(23(3)20-29)37-35-27-12-10-26(11-13-27)33-21-24-6-8-25(9-7-24)32-22-39-32/h6-21,32H,4-5,22H2,1-3H3/b33-21+,36-34+,37-35+
InChIKeyIUPUFYDCOBLPKH-NTDIIHOQSA-N
XLogP9.49
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline
CID 59348860
4-[[4-[[bis(4-methylphenyl)hydrazinylidene]methyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline
CID 118655354
4-[[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]-N,N-diethylaniline
CID 161300188
N,N-diethyl-4-[(2,4,6-trimethylphenyl)iminomethyl]aniline
CID 1378244
2,6-dichloro-4-[[4-(diethylamino)phenyl]methylideneamino]aniline
CID 13059674
4-[(5-chloro-2-methylphenyl)iminomethyl]-N,N-diethylaniline
CID 21210007
N-methyl-1-[4-(oxiran-2-yl)phenyl]methanimine
CID 123733967
N,N-diethyl-4-[(3-ethylphenyl)iminomethyl]aniline
CID 23848316
4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline
CID 59180987
N-[4-[4-[[4-(diethylamino)phenyl]methylideneamino]phenyl]sulfanylphenyl]hydroxylamine
CID 89343522
4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline
CID 102398892
[4-(diethylamino)-2-methylphenyl]iminoazanium
CID 4185821

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline?
The IUPAC name of N,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline (CID 88919689) is N,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline?
The canonical SMILES for N,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline is CCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=C/c4ccc(C5CO5)cc4)cc3)c(C)c2)cc1.
What is the InChIKey of N,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline?
The InChIKey is IUPUFYDCOBLPKH-NTDIIHOQSA-N. The full InChI is InChI=1S/C32H32N6O/c1-4-38(5-2)30-17-14-28(15-18-30)34-36-29-16-19-31(23(3)20-29)37-35-27-12-10-26(11-13-27)33-21-24-6-8-25(9-7-24)32-22-39-32/h6-21,32H,4-5,22H2,1-3H3/b33-21+,36-34+,37-35+.
What are the key properties of N,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline?
N,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline has a molecular weight of 516.65 g/mol, XLogP of 9.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[3-methyl-4-[[4-[[4-(oxiran-2-yl)phenyl]methylideneamino]phenyl]diazenyl]phenyl]diazenyl]aniline is sourced from PubChem (CID 88919689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).