nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate

C40H76N2O5S — CID 171423294

IUPACnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCCCCC)C(=O)SCC(C)N(C)C
InChIInChI=1S/C40H76N2O5S/c1-6-8-10-12-14-22-28-34-46-38(43)30-24-18-16-20-26-32-42(40(45)48-36-37(3)41(4)5)33-27-21-17-19-25-31-39(44)47-35-29-23-15-13-11-9-7-2/h22,28,37H,6-21,23-27,29-36H2,1-5H3/b28-22-
InChIKeyCURUVYGTRUZGGK-SLMZUGIISA-N
MW697.12 g/mol
LogP11.14
Rot. Bonds34

About nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate

nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (PubChem CID 171423294) has the molecular formula C40H76N2O5S and a molecular weight of 697.12 g/mol. Its IUPAC name is nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
PubChem CID171423294
Molecular FormulaC40H76N2O5S
Molecular Weight697.12 g/mol
Exact Mass696.55
IUPAC Namenonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCCCCC)C(=O)SCC(C)N(C)C
InChIInChI=1S/C40H76N2O5S/c1-6-8-10-12-14-22-28-34-46-38(43)30-24-18-16-20-26-32-42(40(45)48-36-37(3)41(4)5)33-27-21-17-19-25-31-39(44)47-35-29-23-15-13-11-9-7-2/h22,28,37H,6-21,23-27,29-36H2,1-5H3/b28-22-
InChIKeyCURUVYGTRUZGGK-SLMZUGIISA-N
XLogP11.14
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.12
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate
CID 118330012
[(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate
CID 155137405
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 135130503
[(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate
CID 164783096
[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate
CID 161048224
2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate
CID 118330023
2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate
CID 118330017
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 118084754
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-hexadec-9-enyl] tritriacontanoate
CID 168953401
tetradecyl (Z)-docos-13-enoate
CID 57485367

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The IUPAC name of nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (CID 171423294) is nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate.
What is the SMILES notation for nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The canonical SMILES for nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCCCCC)C(=O)SCC(C)N(C)C.
What is the InChIKey of nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The InChIKey is CURUVYGTRUZGGK-SLMZUGIISA-N. The full InChI is InChI=1S/C40H76N2O5S/c1-6-8-10-12-14-22-28-34-46-38(43)30-24-18-16-20-26-32-42(40(45)48-36-37(3)41(4)5)33-27-21-17-19-25-31-39(44)47-35-29-23-15-13-11-9-7-2/h22,28,37H,6-21,23-27,29-36H2,1-5H3/b28-22-.
What are the key properties of nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate has a molecular weight of 697.12 g/mol, XLogP of 11.14, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 171423294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).