5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane

C52H108N2O5S — CID 170754994

IUPAC5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane
SMILESCCCCC(CCCC)CCOC.CCCCCCCCC(CCCCCCCC)OC.COCCSNCCCN(CCCCCCCC=O)CCCCCCCC=O
InChIInChI=1S/C22H44N2O3S.C18H38O.C12H26O/c1-27-21-22-28-23-15-14-18-24(16-10-6-2-4-8-12-19-25)17-11-7-3-5-9-13-20-26;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-4-6-8-12(9-7-5-2)10-11-13-3/h19-20,23H,2-18,21-22H2,1H3;18H,4-17H2,1-3H3;12H,4-11H2,1-3H3
InChIKeyFQOCPDYQHWTYBJ-UHFFFAOYSA-N
MW873.51 g/mol
LogP15.16
Rot. Bonds48

About 5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane

5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane (PubChem CID 170754994) has the molecular formula C52H108N2O5S and a molecular weight of 873.51 g/mol. Its IUPAC name is 5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane.

Molecular Properties

Compound Name5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane
PubChem CID170754994
Molecular FormulaC52H108N2O5S
Molecular Weight873.51 g/mol
Exact Mass872.80
IUPAC Name5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane
SMILESCCCCC(CCCC)CCOC.CCCCCCCCC(CCCCCCCC)OC.COCCSNCCCN(CCCCCCCC=O)CCCCCCCC=O
InChIInChI=1S/C22H44N2O3S.C18H38O.C12H26O/c1-27-21-22-28-23-15-14-18-24(16-10-6-2-4-8-12-19-25)17-11-7-3-5-9-13-20-26;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-4-6-8-12(9-7-5-2)10-11-13-3/h19-20,23H,2-18,21-22H2,1H3;18H,4-17H2,1-3H3;12H,4-11H2,1-3H3
InChIKeyFQOCPDYQHWTYBJ-UHFFFAOYSA-N
XLogP15.16
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.51
LogP ≤ 515.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane?
The IUPAC name of 5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane (CID 170754994) is 5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane.
What is the SMILES notation for 5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane?
The canonical SMILES for 5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane is CCCCC(CCCC)CCOC.CCCCCCCCC(CCCCCCCC)OC.COCCSNCCCN(CCCCCCCC=O)CCCCCCCC=O.
What is the InChIKey of 5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane?
The InChIKey is FQOCPDYQHWTYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O3S.C18H38O.C12H26O/c1-27-21-22-28-23-15-14-18-24(16-10-6-2-4-8-12-19-25)17-11-7-3-5-9-13-20-26;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-4-6-8-12(9-7-5-2)10-11-13-3/h19-20,23H,2-18,21-22H2,1H3;18H,4-17H2,1-3H3;12H,4-11H2,1-3H3.
What are the key properties of 5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane?
5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane has a molecular weight of 873.51 g/mol, XLogP of 15.16, 48 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane is sourced from PubChem (CID 170754994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).