2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate

C23H33N5O7Si — CID 121237441

IUPAC2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate
SMILESCCN(CCOC(=O)NCCC[Si](OC)(OC)OC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H33N5O7Si/c1-5-27(16-17-35-23(29)24-15-6-18-36(32-2,33-3)34-4)21-11-7-19(8-12-21)25-26-20-9-13-22(14-10-20)28(30)31/h7-14H,5-6,15-18H2,1-4H3,(H,24,29)/b26-25+
InChIKeyMMQQRDFSMYPZLA-OCEACIFDSA-N
MW519.63 g/mol
LogP4.83
Rot. Bonds15

About 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate

2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate (PubChem CID 121237441) has the molecular formula C23H33N5O7Si and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate
PubChem CID121237441
Molecular FormulaC23H33N5O7Si
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate
SMILESCCN(CCOC(=O)NCCC[Si](OC)(OC)OC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H33N5O7Si/c1-5-27(16-17-35-23(29)24-15-6-18-36(32-2,33-3)34-4)21-11-7-19(8-12-21)25-26-20-9-13-22(14-10-20)28(30)31/h7-14H,5-6,15-18H2,1-4H3,(H,24,29)/b26-25+
InChIKeyMMQQRDFSMYPZLA-OCEACIFDSA-N
XLogP4.83
TPSA137.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate?
The IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate (CID 121237441) is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate.
What is the SMILES notation for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate?
The canonical SMILES for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate is CCN(CCOC(=O)NCCC[Si](OC)(OC)OC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate?
The InChIKey is MMQQRDFSMYPZLA-OCEACIFDSA-N. The full InChI is InChI=1S/C23H33N5O7Si/c1-5-27(16-17-35-23(29)24-15-6-18-36(32-2,33-3)34-4)21-11-7-19(8-12-21)25-26-20-9-13-22(14-10-20)28(30)31/h7-14H,5-6,15-18H2,1-4H3,(H,24,29)/b26-25+.
What are the key properties of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate?
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate has a molecular weight of 519.63 g/mol, XLogP of 4.83, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-(3-trimethoxysilylpropyl)carbamate is sourced from PubChem (CID 121237441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).