5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane

C55H86NNiO3Si2 — CID 158067062

IUPAC5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane
SMILESCC(C)NCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CCCCCC[C-]=O.[CH2-]CC.[CH2-]CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[Ni+3]
InChIInChI=1S/C24H37NOSi.C21H29OSi.C7H13O.C3H7.Ni/c1-21(2)25-19-13-8-14-20-26-27(24(3,4)5,22-15-9-6-10-16-22)23-17-11-7-12-18-23;1-5-6-13-18-22-23(21(2,3)4,19-14-9-7-10-15-19)20-16-11-8-12-17-20;1-2-3-4-5-6-7-8;1-3-2;/h6-7,9-12,15-18,21,25H,8,13-14,19-20H2,1-5H3;7-12,14-17H,1,5-6,13,18H2,2-4H3;2-6H2,1H3;1,3H2,2H3;/q;3*-1;+3
InChIKeyOSZCVOVUHSIDKB-UHFFFAOYSA-N
MW924.16 g/mol
LogP12.59
Rot. Bonds22

About 5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane

5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane (PubChem CID 158067062) has the molecular formula C55H86NNiO3Si2 and a molecular weight of 924.16 g/mol. Its IUPAC name is 5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane.

Molecular Properties

Compound Name5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane
PubChem CID158067062
Molecular FormulaC55H86NNiO3Si2
Molecular Weight924.16 g/mol
Exact Mass922.55
IUPAC Name5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane
SMILESCC(C)NCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CCCCCC[C-]=O.[CH2-]CC.[CH2-]CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[Ni+3]
InChIInChI=1S/C24H37NOSi.C21H29OSi.C7H13O.C3H7.Ni/c1-21(2)25-19-13-8-14-20-26-27(24(3,4)5,22-15-9-6-10-16-22)23-17-11-7-12-18-23;1-5-6-13-18-22-23(21(2,3)4,19-14-9-7-10-15-19)20-16-11-8-12-17-20;1-2-3-4-5-6-7-8;1-3-2;/h6-7,9-12,15-18,21,25H,8,13-14,19-20H2,1-5H3;7-12,14-17H,1,5-6,13,18H2,2-4H3;2-6H2,1H3;1,3H2,2H3;/q;3*-1;+3
InChIKeyOSZCVOVUHSIDKB-UHFFFAOYSA-N
XLogP12.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.16
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(Z)-12-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-yldodec-5-en-1-amine;tert-butyl-[(Z)-12-iodododec-7-enoxy]-diphenylsilane
CID 158148600
(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-en-1-amine;N-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-2-oxoheptanamide
CID 158817504
5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-(5-iodopentoxy)-diphenylsilane
CID 160005140
N-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-N-propan-2-ylheptanamide;(Z)-12-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-yldodec-5-en-1-amine
CID 161282716

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane?
The IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane (CID 158067062) is 5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane.
What is the SMILES notation for 5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane?
The canonical SMILES for 5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane is CC(C)NCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CCCCCC[C-]=O.[CH2-]CC.[CH2-]CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[Ni+3].
What is the InChIKey of 5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane?
The InChIKey is OSZCVOVUHSIDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NOSi.C21H29OSi.C7H13O.C3H7.Ni/c1-21(2)25-19-13-8-14-20-26-27(24(3,4)5,22-15-9-6-10-16-22)23-17-11-7-12-18-23;1-5-6-13-18-22-23(21(2,3)4,19-14-9-7-10-15-19)20-16-11-8-12-17-20;1-2-3-4-5-6-7-8;1-3-2;/h6-7,9-12,15-18,21,25H,8,13-14,19-20H2,1-5H3;7-12,14-17H,1,5-6,13,18H2,2-4H3;2-6H2,1H3;1,3H2,2H3;/q;3*-1;+3.
What are the key properties of 5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane?
5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane has a molecular weight of 924.16 g/mol, XLogP of 12.59, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(diphenyl)silyl]oxy-N-propan-2-ylpentan-1-amine;tert-butyl-pentoxy-diphenylsilane;heptan-1-one;nickel(3+);propane is sourced from PubChem (CID 158067062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).