tert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane

C35H55NOSi — CID 90662196

IUPACtert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane
SMILESCCCCC[C@@H]1CCCC2N[C@@H](CCCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC21
InChIInChI=1S/C35H55NOSi/c1-5-6-10-18-29-19-17-25-34-33(29)27-26-30(36-34)20-11-9-16-28-37-38(35(2,3)4,31-21-12-7-13-22-31)32-23-14-8-15-24-32/h7-8,12-15,21-24,29-30,33-34,36H,5-6,9-11,16-20,25-28H2,1-4H3/t29-,30+,33?,34?/m1/s1
InChIKeyPBOVJYYHOUXFBG-CRJLVXBKSA-N
MW533.92 g/mol
LogP8.24
Rot. Bonds13

About tert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane

tert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane (PubChem CID 90662196) has the molecular formula C35H55NOSi and a molecular weight of 533.92 g/mol. Its IUPAC name is tert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane
PubChem CID90662196
Molecular FormulaC35H55NOSi
Molecular Weight533.92 g/mol
Exact Mass533.41
IUPAC Nametert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane
SMILESCCCCC[C@@H]1CCCC2N[C@@H](CCCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC21
InChIInChI=1S/C35H55NOSi/c1-5-6-10-18-29-19-17-25-34-33(29)27-26-30(36-34)20-11-9-16-28-37-38(35(2,3)4,31-21-12-7-13-22-31)32-23-14-8-15-24-32/h7-8,12-15,21-24,29-30,33-34,36H,5-6,9-11,16-20,25-28H2,1-4H3/t29-,30+,33?,34?/m1/s1
InChIKeyPBOVJYYHOUXFBG-CRJLVXBKSA-N
XLogP8.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.92
LogP ≤ 58.24
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane (CID 90662196) is tert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane is CCCCC[C@@H]1CCCC2N[C@@H](CCCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC21.
What is the InChIKey of tert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane?
The InChIKey is PBOVJYYHOUXFBG-CRJLVXBKSA-N. The full InChI is InChI=1S/C35H55NOSi/c1-5-6-10-18-29-19-17-25-34-33(29)27-26-30(36-34)20-11-9-16-28-37-38(35(2,3)4,31-21-12-7-13-22-31)32-23-14-8-15-24-32/h7-8,12-15,21-24,29-30,33-34,36H,5-6,9-11,16-20,25-28H2,1-4H3/t29-,30+,33?,34?/m1/s1.
What are the key properties of tert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane?
tert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane has a molecular weight of 533.92 g/mol, XLogP of 8.24, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[(2S,5R)-5-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]pentoxy]-diphenylsilane is sourced from PubChem (CID 90662196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).