2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate

C33H71N3O18Si3 — CID 168787203

IUPAC2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate
SMILESCCC(COCCOC(=O)NCCC[Si](OC)(OC)OC)(COCCOC(=O)NCCC[Si](OC)(OC)OC)COCCOC(=O)NCCC[Si](OC)(OC)OC
InChIInChI=1S/C33H71N3O18Si3/c1-11-33(27-49-18-21-52-30(37)34-15-12-24-55(40-2,41-3)42-4,28-50-19-22-53-31(38)35-16-13-25-56(43-5,44-6)45-7)29-51-20-23-54-32(39)36-17-14-26-57(46-8,47-9)48-10/h11-29H2,1-10H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyXJWFOEDEHZLDNJ-UHFFFAOYSA-N
MW882.19 g/mol
LogP2.42
Rot. Bonds37

About 2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate

2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate (PubChem CID 168787203) has the molecular formula C33H71N3O18Si3 and a molecular weight of 882.19 g/mol. Its IUPAC name is 2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate
PubChem CID168787203
Molecular FormulaC33H71N3O18Si3
Molecular Weight882.19 g/mol
Exact Mass881.40
IUPAC Name2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate
SMILESCCC(COCCOC(=O)NCCC[Si](OC)(OC)OC)(COCCOC(=O)NCCC[Si](OC)(OC)OC)COCCOC(=O)NCCC[Si](OC)(OC)OC
InChIInChI=1S/C33H71N3O18Si3/c1-11-33(27-49-18-21-52-30(37)34-15-12-24-55(40-2,41-3)42-4,28-50-19-22-53-31(38)35-16-13-25-56(43-5,44-6)45-7)29-51-20-23-54-32(39)36-17-14-26-57(46-8,47-9)48-10/h11-29H2,1-10H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyXJWFOEDEHZLDNJ-UHFFFAOYSA-N
XLogP2.42
TPSA225.75 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.19
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(3-trimethoxysilylpropylcarbamoyloxy)ethyl N-[3-[ethyl(dimethoxy)silyl]propyl]carbamate
CID 174034551
2-[2-[2-[2-[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethyl prop-2-enoate
CID 162702779
[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[2-[2-[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxy]ethoxy]ethoxycarbonylamino]propyl] 2-methylprop-2-enoate
CID 162511771
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 102138334
[2,2-bis(prop-2-enoyloxymethyl)-3-[2-(prop-2-enoyloxymethyl)-3-(3-trimethoxysilylpropylcarbamoyloxy)-2-(3-trimethoxysilylpropylcarbamoyloxymethyl)propoxy]propyl] prop-2-enoate
CID 154506639
2-[2-[2-(2-hydroxyethoxymethyl)-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxymethyl]butoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 153289555
3-trimethoxysilylpropyl N-ethylcarbamate
CID 141299564
2-[2,4,6-trioxo-3,5-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl N-(3-trimethoxysilylpropyl)carbamate
CID 59824458
prop-2-enyl N-(3-trimethoxysilylpropyl)carbamate
CID 18672768
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate
CID 58918751
6-(3-trimethoxysilylpropylcarbamoyloxy)hexyl 2-methylprop-2-enoate
CID 171791213
2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl N-butylcarbamate
CID 87800819

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate?
The IUPAC name of 2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate (CID 168787203) is 2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate.
What is the SMILES notation for 2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate?
The canonical SMILES for 2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate is CCC(COCCOC(=O)NCCC[Si](OC)(OC)OC)(COCCOC(=O)NCCC[Si](OC)(OC)OC)COCCOC(=O)NCCC[Si](OC)(OC)OC.
What is the InChIKey of 2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate?
The InChIKey is XJWFOEDEHZLDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H71N3O18Si3/c1-11-33(27-49-18-21-52-30(37)34-15-12-24-55(40-2,41-3)42-4,28-50-19-22-53-31(38)35-16-13-25-56(43-5,44-6)45-7)29-51-20-23-54-32(39)36-17-14-26-57(46-8,47-9)48-10/h11-29H2,1-10H3,(H,34,37)(H,35,38)(H,36,39).
What are the key properties of 2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate?
2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate has a molecular weight of 882.19 g/mol, XLogP of 2.42, 37 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxymethyl]butoxy]ethyl N-(3-trimethoxysilylpropyl)carbamate is sourced from PubChem (CID 168787203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).