N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine

C47H84N2O4Si — CID 158110680

IUPACN-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine
SMILESCCCCCCC(=O)N(CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C.CCCCCCC(=O)O.CCCCCCNC(C)C
InChIInChI=1S/C31H49NO2Si.C9H21N.C7H14O2/c1-7-8-9-17-24-30(33)32(27(2)3)25-18-12-19-26-34-35(31(4,5)6,28-20-13-10-14-21-28)29-22-15-11-16-23-29;1-4-5-6-7-8-10-9(2)3;1-2-3-4-5-6-7(8)9/h10-11,13-16,20-23,27H,7-9,12,17-19,24-26H2,1-6H3;9-10H,4-8H2,1-3H3;2-6H2,1H3,(H,8,9)
InChIKeyFQJVEYVHGKEYQA-UHFFFAOYSA-N
MW769.28 g/mol
LogP11.55
Rot. Bonds26

About N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine

N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine (PubChem CID 158110680) has the molecular formula C47H84N2O4Si and a molecular weight of 769.28 g/mol. Its IUPAC name is N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine.

Molecular Properties

Compound NameN-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine
PubChem CID158110680
Molecular FormulaC47H84N2O4Si
Molecular Weight769.28 g/mol
Exact Mass768.62
IUPAC NameN-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine
SMILESCCCCCCC(=O)N(CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C.CCCCCCC(=O)O.CCCCCCNC(C)C
InChIInChI=1S/C31H49NO2Si.C9H21N.C7H14O2/c1-7-8-9-17-24-30(33)32(27(2)3)25-18-12-19-26-34-35(31(4,5)6,28-20-13-10-14-21-28)29-22-15-11-16-23-29;1-4-5-6-7-8-10-9(2)3;1-2-3-4-5-6-7(8)9/h10-11,13-16,20-23,27H,7-9,12,17-19,24-26H2,1-6H3;9-10H,4-8H2,1-3H3;2-6H2,1H3,(H,8,9)
InChIKeyFQJVEYVHGKEYQA-UHFFFAOYSA-N
XLogP11.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.28
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[1-[[[(1,1-Dimethylethyl)diphenylsilyl]oxy]methyl]-2-hydroxybutyl]Heptanamide
CID 54199636
N-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentan-2-yl]heptanamide
CID 57070793
N-[(2R,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentan-2-yl]heptanamide
CID 57206099
N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[(3R)-3-hydroxydecyl]-methylamino]propan-2-yl]tetradecanamide
CID 57757067
[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-methylamino]decan-3-yl] dodecanoate
CID 57757096
[(3R)-1-[acetyl-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]decan-3-yl] dodecanoate
CID 59055074
[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate
CID 59055102
N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[(3R)-3-hydroxydecanoyl]amino]propan-2-yl]tetradecanamide
CID 59055104
[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate
CID 59055123
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid
CID 59127826
1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid
CID 70027211
1-[5-Acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid
CID 70027224

Frequently Asked Questions

What is the IUPAC name of N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine?
The IUPAC name of N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine (CID 158110680) is N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine.
What is the SMILES notation for N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine?
The canonical SMILES for N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine is CCCCCCC(=O)N(CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C.CCCCCCC(=O)O.CCCCCCNC(C)C.
What is the InChIKey of N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine?
The InChIKey is FQJVEYVHGKEYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO2Si.C9H21N.C7H14O2/c1-7-8-9-17-24-30(33)32(27(2)3)25-18-12-19-26-34-35(31(4,5)6,28-20-13-10-14-21-28)29-22-15-11-16-23-29;1-4-5-6-7-8-10-9(2)3;1-2-3-4-5-6-7(8)9/h10-11,13-16,20-23,27H,7-9,12,17-19,24-26H2,1-6H3;9-10H,4-8H2,1-3H3;2-6H2,1H3,(H,8,9).
What are the key properties of N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine?
N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine has a molecular weight of 769.28 g/mol, XLogP of 11.55, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide;heptanoic acid;N-propan-2-ylhexan-1-amine is sourced from PubChem (CID 158110680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).