triethoxy(33-isocyanatotritriacontyl)silane

C40H81NO4Si — CID 87684827

IUPACtriethoxy(33-isocyanatotritriacontyl)silane
SMILESCCO[Si](CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN=C=O)(OCC)OCC
InChIInChI=1S/C40H81NO4Si/c1-4-43-46(44-5-2,45-6-3)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-40-42/h4-39H2,1-3H3
InChIKeyZMIOHTXMXQCBEF-UHFFFAOYSA-N
MW668.18 g/mol
LogP13.46
Rot. Bonds40

About triethoxy(33-isocyanatotritriacontyl)silane

triethoxy(33-isocyanatotritriacontyl)silane (PubChem CID 87684827) has the molecular formula C40H81NO4Si and a molecular weight of 668.18 g/mol. Its IUPAC name is triethoxy(33-isocyanatotritriacontyl)silane.

Molecular Properties

Compound Nametriethoxy(33-isocyanatotritriacontyl)silane
PubChem CID87684827
Molecular FormulaC40H81NO4Si
Molecular Weight668.18 g/mol
Exact Mass667.59
IUPAC Nametriethoxy(33-isocyanatotritriacontyl)silane
SMILESCCO[Si](CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN=C=O)(OCC)OCC
InChIInChI=1S/C40H81NO4Si/c1-4-43-46(44-5-2,45-6-3)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-40-42/h4-39H2,1-3H3
InChIKeyZMIOHTXMXQCBEF-UHFFFAOYSA-N
XLogP13.46
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.18
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethoxy(33-isocyanatotritriacontyl)silane?
The IUPAC name of triethoxy(33-isocyanatotritriacontyl)silane (CID 87684827) is triethoxy(33-isocyanatotritriacontyl)silane.
What is the SMILES notation for triethoxy(33-isocyanatotritriacontyl)silane?
The canonical SMILES for triethoxy(33-isocyanatotritriacontyl)silane is CCO[Si](CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN=C=O)(OCC)OCC.
What is the InChIKey of triethoxy(33-isocyanatotritriacontyl)silane?
The InChIKey is ZMIOHTXMXQCBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81NO4Si/c1-4-43-46(44-5-2,45-6-3)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-40-42/h4-39H2,1-3H3.
What are the key properties of triethoxy(33-isocyanatotritriacontyl)silane?
triethoxy(33-isocyanatotritriacontyl)silane has a molecular weight of 668.18 g/mol, XLogP of 13.46, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy(33-isocyanatotritriacontyl)silane is sourced from PubChem (CID 87684827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).