[4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate

C51H78N2O11Si3 — CID 159540194

IUPAC[4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate
SMILESCCO[Si](C)(C)CCCN(CCC[Si](OCC)(OCC)OCC)c1ccc(OC(=O)c2ccccc2)cc1.CCO[Si](CCCNc1ccc(OC(=O)c2ccccc2)cc1)(OCC)OCC
InChIInChI=1S/C29H47NO6Si2.C22H31NO5Si/c1-7-32-37(5,6)24-14-22-30(23-15-25-38(33-8-2,34-9-3)35-10-4)27-18-20-28(21-19-27)36-29(31)26-16-12-11-13-17-26;1-4-25-29(26-5-2,27-6-3)18-10-17-23-20-13-15-21(16-14-20)28-22(24)19-11-8-7-9-12-19/h11-13,16-21H,7-10,14-15,22-25H2,1-6H3;7-9,11-16,23H,4-6,10,17-18H2,1-3H3
InChIKeyMECHZCOGELEVOZ-UHFFFAOYSA-N
MW979.45 g/mol
LogP11.54
Rot. Bonds32

About [4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate

[4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate (PubChem CID 159540194) has the molecular formula C51H78N2O11Si3 and a molecular weight of 979.45 g/mol. Its IUPAC name is [4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate.

Molecular Properties

Compound Name[4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate
PubChem CID159540194
Molecular FormulaC51H78N2O11Si3
Molecular Weight979.45 g/mol
Exact Mass978.49
IUPAC Name[4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate
SMILESCCO[Si](C)(C)CCCN(CCC[Si](OCC)(OCC)OCC)c1ccc(OC(=O)c2ccccc2)cc1.CCO[Si](CCCNc1ccc(OC(=O)c2ccccc2)cc1)(OCC)OCC
InChIInChI=1S/C29H47NO6Si2.C22H31NO5Si/c1-7-32-37(5,6)24-14-22-30(23-15-25-38(33-8-2,34-9-3)35-10-4)27-18-20-28(21-19-27)36-29(31)26-16-12-11-13-17-26;1-4-25-29(26-5-2,27-6-3)18-10-17-23-20-13-15-21(16-14-20)28-22(24)19-11-8-7-9-12-19/h11-13,16-21H,7-10,14-15,22-25H2,1-6H3;7-9,11-16,23H,4-6,10,17-18H2,1-3H3
InChIKeyMECHZCOGELEVOZ-UHFFFAOYSA-N
XLogP11.54
TPSA132.48 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.45
LogP ≤ 511.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate?
The IUPAC name of [4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate (CID 159540194) is [4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate.
What is the SMILES notation for [4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate?
The canonical SMILES for [4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate is CCO[Si](C)(C)CCCN(CCC[Si](OCC)(OCC)OCC)c1ccc(OC(=O)c2ccccc2)cc1.CCO[Si](CCCNc1ccc(OC(=O)c2ccccc2)cc1)(OCC)OCC.
What is the InChIKey of [4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate?
The InChIKey is MECHZCOGELEVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO6Si2.C22H31NO5Si/c1-7-32-37(5,6)24-14-22-30(23-15-25-38(33-8-2,34-9-3)35-10-4)27-18-20-28(21-19-27)36-29(31)26-16-12-11-13-17-26;1-4-25-29(26-5-2,27-6-3)18-10-17-23-20-13-15-21(16-14-20)28-22(24)19-11-8-7-9-12-19/h11-13,16-21H,7-10,14-15,22-25H2,1-6H3;7-9,11-16,23H,4-6,10,17-18H2,1-3H3.
What are the key properties of [4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate?
[4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate has a molecular weight of 979.45 g/mol, XLogP of 11.54, 32 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[ethoxy(dimethyl)silyl]propyl-(3-triethoxysilylpropyl)amino]phenyl] benzoate;[4-(3-triethoxysilylpropylamino)phenyl] benzoate is sourced from PubChem (CID 159540194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).