2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate

C25H36N8O5Si — CID 136901798

IUPAC2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCN(CC)c1ccc(/N=N/c2nc(C#N)c(C#N)[nH]2)cc1)(OCC)OCC
InChIInChI=1S/C25H36N8O5Si/c1-5-33(15-16-35-25(34)28-14-9-17-39(36-6-2,37-7-3)38-8-4)21-12-10-20(11-13-21)31-32-24-29-22(18-26)23(19-27)30-24/h10-13H,5-9,14-17H2,1-4H3,(H,28,34)(H,29,30)/b32-31+
InChIKeyPUZPQWXSOXGSJS-QNEJGDQOSA-N
MW556.70 g/mol
LogP4.56
Rot. Bonds17

About 2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate

2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate (PubChem CID 136901798) has the molecular formula C25H36N8O5Si and a molecular weight of 556.70 g/mol. Its IUPAC name is 2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate
PubChem CID136901798
Molecular FormulaC25H36N8O5Si
Molecular Weight556.70 g/mol
Exact Mass556.26
IUPAC Name2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCN(CC)c1ccc(/N=N/c2nc(C#N)c(C#N)[nH]2)cc1)(OCC)OCC
InChIInChI=1S/C25H36N8O5Si/c1-5-33(15-16-35-25(34)28-14-9-17-39(36-6-2,37-7-3)38-8-4)21-12-10-20(11-13-21)31-32-24-29-22(18-26)23(19-27)30-24/h10-13H,5-9,14-17H2,1-4H3,(H,28,34)(H,29,30)/b32-31+
InChIKeyPUZPQWXSOXGSJS-QNEJGDQOSA-N
XLogP4.56
TPSA170.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 54.56
H-Bond Donors ≤ 52
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane
CID 157470777
2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 100959682
2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 90766428
2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate
CID 87199285
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(3-triethoxysilylpropyl)benzamide
CID 91272770
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
CID 59824310
but-3-ynyl N-(3-triethoxysilylpropyl)carbamate
CID 71441394
[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 59065485
[4-(N-phenylanilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 20771518
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
[3-oxo-3-(3-triethoxysilylpropylamino)propyl] N-(3-triethoxysilylpropyl)carbamate
CID 123219063

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate?
The IUPAC name of 2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate (CID 136901798) is 2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for 2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for 2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate is CCO[Si](CCCNC(=O)OCCN(CC)c1ccc(/N=N/c2nc(C#N)c(C#N)[nH]2)cc1)(OCC)OCC.
What is the InChIKey of 2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is PUZPQWXSOXGSJS-QNEJGDQOSA-N. The full InChI is InChI=1S/C25H36N8O5Si/c1-5-33(15-16-35-25(34)28-14-9-17-39(36-6-2,37-7-3)38-8-4)21-12-10-20(11-13-21)31-32-24-29-22(18-26)23(19-27)30-24/h10-13H,5-9,14-17H2,1-4H3,(H,28,34)(H,29,30)/b32-31+.
What are the key properties of 2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate?
2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 556.70 g/mol, XLogP of 4.56, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 136901798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).