6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile

C35H65N3O3Si — CID 163259896

IUPAC6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)Oc1ccc(C#N)nn1
InChIInChI=1S/C35H65N3O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39-28-34(41-35-25-24-33(27-36)37-38-35)29-40-42(30(2)3,31(4)5)32(6)7/h24-25,30-32,34H,8-23,26,28-29H2,1-7H3/t34-/m1/s1
InChIKeyUIRIERJDTANJNS-UUWRZZSWSA-N
MW604.01 g/mol
LogP10.57
Rot. Bonds27

About 6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile

6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile (PubChem CID 163259896) has the molecular formula C35H65N3O3Si and a molecular weight of 604.01 g/mol. Its IUPAC name is 6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile
PubChem CID163259896
Molecular FormulaC35H65N3O3Si
Molecular Weight604.01 g/mol
Exact Mass603.48
IUPAC Name6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)Oc1ccc(C#N)nn1
InChIInChI=1S/C35H65N3O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39-28-34(41-35-25-24-33(27-36)37-38-35)29-40-42(30(2)3,31(4)5)32(6)7/h24-25,30-32,34H,8-23,26,28-29H2,1-7H3/t34-/m1/s1
InChIKeyUIRIERJDTANJNS-UUWRZZSWSA-N
XLogP10.57
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.01
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2R)-2-[(6-isocyano-3-pyridinyl)oxy]-3-octadecoxypropoxy]-tri(propan-2-yl)silane;(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-ol
CID 163873922
1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile
CID 163584838
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropyl] hydrogen phosphate
CID 167002096
(1-heptadecoxy-3-trimethylsilyloxypropan-2-yl)oxy-trimethylsilane
CID 91733516
6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile
CID 167021955
1-nonoxypropan-2-yloxybenzene
CID 154296421
1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene
CID 14418859
2-heptoxy-1-(4-propan-2-yloxyphenyl)ethanamine
CID 43127517
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
CID 70427294
5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile
CID 164705065

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile?
The IUPAC name of 6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile (CID 163259896) is 6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile.
What is the SMILES notation for 6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile?
The canonical SMILES for 6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile is CCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)Oc1ccc(C#N)nn1.
What is the InChIKey of 6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile?
The InChIKey is UIRIERJDTANJNS-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H65N3O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39-28-34(41-35-25-24-33(27-36)37-38-35)29-40-42(30(2)3,31(4)5)32(6)7/h24-25,30-32,34H,8-23,26,28-29H2,1-7H3/t34-/m1/s1.
What are the key properties of 6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile?
6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile has a molecular weight of 604.01 g/mol, XLogP of 10.57, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile is sourced from PubChem (CID 163259896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).