dichloro-(35-isocyanatopentatriacontyl)-methylsilane

C37H73Cl2NOSi — CID 87681302

IUPACdichloro-(35-isocyanatopentatriacontyl)-methylsilane
SMILESC[Si](Cl)(Cl)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN=C=O
InChIInChI=1S/C37H73Cl2NOSi/c1-42(38,39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-41/h2-36H2,1H3
InChIKeyZTEDIQSLYGFIPA-UHFFFAOYSA-N
MW646.99 g/mol
LogP14.75
Rot. Bonds36

About dichloro-(35-isocyanatopentatriacontyl)-methylsilane

dichloro-(35-isocyanatopentatriacontyl)-methylsilane (PubChem CID 87681302) has the molecular formula C37H73Cl2NOSi and a molecular weight of 646.99 g/mol. Its IUPAC name is dichloro-(35-isocyanatopentatriacontyl)-methylsilane.

Molecular Properties

Compound Namedichloro-(35-isocyanatopentatriacontyl)-methylsilane
PubChem CID87681302
Molecular FormulaC37H73Cl2NOSi
Molecular Weight646.99 g/mol
Exact Mass645.48
IUPAC Namedichloro-(35-isocyanatopentatriacontyl)-methylsilane
SMILESC[Si](Cl)(Cl)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN=C=O
InChIInChI=1S/C37H73Cl2NOSi/c1-42(38,39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-41/h2-36H2,1H3
InChIKeyZTEDIQSLYGFIPA-UHFFFAOYSA-N
XLogP14.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.99
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

dichloro-(8-isocyanatooctyl)-methylsilane
CID 87681693
dichloro-(32-isocyanatodotriacontyl)-methylsilane
CID 87683496
chloro-(22-isocyanatodocosyl)-dimethylsilane
CID 87685244
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
8-isocyanatooctyl-dimethoxy-methylsilane
CID 141485857
17-isocyanatoheptadecyl(trimethoxy)silane
CID 87683791
16-isocyanatohexadecyl(trimethoxy)silane
CID 87683661
dichloro-[5-[dichloro(methyl)silyl]pentyl]-methylsilane
CID 154317252
triethoxy(38-isocyanatooctatriacontyl)silane
CID 87685744
triethoxy(30-isocyanatotriacontyl)silane
CID 87683947

Frequently Asked Questions

What is the IUPAC name of dichloro-(35-isocyanatopentatriacontyl)-methylsilane?
The IUPAC name of dichloro-(35-isocyanatopentatriacontyl)-methylsilane (CID 87681302) is dichloro-(35-isocyanatopentatriacontyl)-methylsilane.
What is the SMILES notation for dichloro-(35-isocyanatopentatriacontyl)-methylsilane?
The canonical SMILES for dichloro-(35-isocyanatopentatriacontyl)-methylsilane is C[Si](Cl)(Cl)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN=C=O.
What is the InChIKey of dichloro-(35-isocyanatopentatriacontyl)-methylsilane?
The InChIKey is ZTEDIQSLYGFIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73Cl2NOSi/c1-42(38,39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-41/h2-36H2,1H3.
What are the key properties of dichloro-(35-isocyanatopentatriacontyl)-methylsilane?
dichloro-(35-isocyanatopentatriacontyl)-methylsilane has a molecular weight of 646.99 g/mol, XLogP of 14.75, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-(35-isocyanatopentatriacontyl)-methylsilane is sourced from PubChem (CID 87681302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).