2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane

C29H53NOSi — CID 139239094

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane
SMILESCCCCCCCCCCCCCCCC[Si](C)(C)OCCN1CCc2ccccc2C1
InChIInChI=1S/C29H53NOSi/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-32(2,3)31-25-24-30-23-22-28-20-17-18-21-29(28)27-30/h17-18,20-21H,4-16,19,22-27H2,1-3H3
InChIKeyRFDFXLJQYBAXCE-UHFFFAOYSA-N
MW459.84 g/mol
LogP8.75
Rot. Bonds19

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane

2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane (PubChem CID 139239094) has the molecular formula C29H53NOSi and a molecular weight of 459.84 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane
PubChem CID139239094
Molecular FormulaC29H53NOSi
Molecular Weight459.84 g/mol
Exact Mass459.39
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane
SMILESCCCCCCCCCCCCCCCC[Si](C)(C)OCCN1CCc2ccccc2C1
InChIInChI=1S/C29H53NOSi/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-32(2,3)31-25-24-30-23-22-28-20-17-18-21-29(28)27-30/h17-18,20-21H,4-16,19,22-27H2,1-3H3
InChIKeyRFDFXLJQYBAXCE-UHFFFAOYSA-N
XLogP8.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.84
LogP ≤ 58.75
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'}

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Related Compounds

2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 133083999
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentan-1-amine
CID 62573872
tert-butyl-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-dimethylsilane
CID 152675325
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine
CID 111057600
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111057599
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethanamine
CID 39244545
ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline
CID 158221381
1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-2-amine
CID 60854585

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane (CID 139239094) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane is CCCCCCCCCCCCCCCC[Si](C)(C)OCCN1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane?
The InChIKey is RFDFXLJQYBAXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53NOSi/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-32(2,3)31-25-24-30-23-22-28-20-17-18-21-29(28)27-30/h17-18,20-21H,4-16,19,22-27H2,1-3H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane?
2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane has a molecular weight of 459.84 g/mol, XLogP of 8.75, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane is sourced from PubChem (CID 139239094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).