2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate

C41H63N5O11Si2 — CID 100959682

IUPAC2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCN(CCOC(=O)NCCC[Si](OCC)(OCC)OCC)c1ccc(/C=C/C2=CC(=C(C#N)C#N)C=C(C)O2)cc1)(OCC)OCC
InChIInChI=1S/C41H63N5O11Si2/c1-8-51-58(52-9-2,53-10-3)28-14-22-44-40(47)49-26-24-46(25-27-50-41(48)45-23-15-29-59(54-11-4,55-12-5)56-13-6)38-19-16-35(17-20-38)18-21-39-31-36(30-34(7)57-39)37(32-42)33-43/h16-21,30-31H,8-15,22-29H2,1-7H3,(H,44,47)(H,45,48)/b21-18+
InChIKeyZNNKBEFUDSPJJO-DYTRJAOYSA-N
MW858.15 g/mol
LogP7.00
Rot. Bonds29

About 2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate

2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate (PubChem CID 100959682) has the molecular formula C41H63N5O11Si2 and a molecular weight of 858.15 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate
PubChem CID100959682
Molecular FormulaC41H63N5O11Si2
Molecular Weight858.15 g/mol
Exact Mass857.41
IUPAC Name2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCN(CCOC(=O)NCCC[Si](OCC)(OCC)OCC)c1ccc(/C=C/C2=CC(=C(C#N)C#N)C=C(C)O2)cc1)(OCC)OCC
InChIInChI=1S/C41H63N5O11Si2/c1-8-51-58(52-9-2,53-10-3)28-14-22-44-40(47)49-26-24-46(25-27-50-41(48)45-23-15-29-59(54-11-4,55-12-5)56-13-6)38-19-16-35(17-20-38)18-21-39-31-36(30-34(7)57-39)37(32-42)33-43/h16-21,30-31H,8-15,22-29H2,1-7H3,(H,44,47)(H,45,48)/b21-18+
InChIKeyZNNKBEFUDSPJJO-DYTRJAOYSA-N
XLogP7.00
TPSA192.09 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.15
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_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-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate?
The IUPAC name of 2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate (CID 100959682) is 2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for 2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for 2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate is CCO[Si](CCCNC(=O)OCCN(CCOC(=O)NCCC[Si](OCC)(OCC)OCC)c1ccc(/C=C/C2=CC(=C(C#N)C#N)C=C(C)O2)cc1)(OCC)OCC.
What is the InChIKey of 2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is ZNNKBEFUDSPJJO-DYTRJAOYSA-N. The full InChI is InChI=1S/C41H63N5O11Si2/c1-8-51-58(52-9-2,53-10-3)28-14-22-44-40(47)49-26-24-46(25-27-50-41(48)45-23-15-29-59(54-11-4,55-12-5)56-13-6)38-19-16-35(17-20-38)18-21-39-31-36(30-34(7)57-39)37(32-42)33-43/h16-21,30-31H,8-15,22-29H2,1-7H3,(H,44,47)(H,45,48)/b21-18+.
What are the key properties of 2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate?
2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 858.15 g/mol, XLogP of 7.00, 29 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 100959682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).