N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide

C52H105NO3 — CID 123479311

IUPACN-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C52H105NO3/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-40-47(41-39-37-35-33-31-29-27-25-23-21-19-17-14-2)53(11)48(54)50(6,7)46-49(4,5)42-43-52(10,15-3)56-45-44-51(8,9)55-12/h47H,13-46H2,1-12H3
InChIKeyFQYWQYGMTGGMHG-UHFFFAOYSA-N
MW792.42 g/mol
LogP17.00
Rot. Bonds41

About N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide

N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide (PubChem CID 123479311) has the molecular formula C52H105NO3 and a molecular weight of 792.42 g/mol. Its IUPAC name is N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide.

Molecular Properties

Compound NameN-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide
PubChem CID123479311
Molecular FormulaC52H105NO3
Molecular Weight792.42 g/mol
Exact Mass791.81
IUPAC NameN-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C52H105NO3/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-40-47(41-39-37-35-33-31-29-27-25-23-21-19-17-14-2)53(11)48(54)50(6,7)46-49(4,5)42-43-52(10,15-3)56-45-44-51(8,9)55-12/h47H,13-46H2,1-12H3
InChIKeyFQYWQYGMTGGMHG-UHFFFAOYSA-N
XLogP17.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.42
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide with MolForge

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Related Compounds

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(3S,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadecane-2,9-dione
CID 118722918
N-methyl-6-(7-methyl-6-oxooctoxy)-N-propan-2-ylhexanamide
CID 58223984
7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-tritriacontan-17-yloctanamide
CID 123161665
7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-pentatriacontan-18-yloctanamide
CID 123164696
7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-nonacosan-15-yloctanamide
CID 123197824
7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyl-N-tritriacontan-17-yloctanamide
CID 123224982
N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide
CID 123325664
7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-pentatriacontan-18-yloctanamide
CID 123359942
2-ethyl-7-(3-methoxy-3-methylbutoxy)-2,4,4,7-tetramethyl-N-pentatriacontan-18-yloctanamide
CID 123454500
N-hentetracontan-21-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyloctanamide
CID 123573176
7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethyl-N-nonacosan-15-ylnonanamide
CID 123585775

Frequently Asked Questions

What is the IUPAC name of N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide?
The IUPAC name of N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide (CID 123479311) is N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide.
What is the SMILES notation for N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide?
The canonical SMILES for N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide is CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)N(C)C(=O)C(C)(C)CC(C)(C)CCC(C)(CC)OCCC(C)(C)OC.
What is the InChIKey of N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide?
The InChIKey is FQYWQYGMTGGMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H105NO3/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-40-47(41-39-37-35-33-31-29-27-25-23-21-19-17-14-2)53(11)48(54)50(6,7)46-49(4,5)42-43-52(10,15-3)56-45-44-51(8,9)55-12/h47H,13-46H2,1-12H3.
What are the key properties of N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide?
N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide has a molecular weight of 792.42 g/mol, XLogP of 17.00, 41 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-N,2,2,4,4,7-hexamethylnonanamide is sourced from PubChem (CID 123479311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).