hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate

C31H59N3O3S — CID 170645868

IUPAChexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate
SMILESC=N/C=C\NCCCSC(=O)N(CCCC)CCCC(=O)OC(CCCCCCC)CCCCCCCC
InChIInChI=1S/C31H59N3O3S/c1-5-8-11-13-15-17-21-29(20-16-14-12-9-6-2)37-30(35)22-18-27-34(26-10-7-3)31(36)38-28-19-23-33-25-24-32-4/h24-25,29,33H,4-23,26-28H2,1-3H3/b25-24-
InChIKeyXOLHRPGJUVSFEI-IZHYLOQSSA-N
MW553.90 g/mol
LogP8.90
Rot. Bonds27

About hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate

hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate (PubChem CID 170645868) has the molecular formula C31H59N3O3S and a molecular weight of 553.90 g/mol. Its IUPAC name is hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate.

Molecular Properties

Compound Namehexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate
PubChem CID170645868
Molecular FormulaC31H59N3O3S
Molecular Weight553.90 g/mol
Exact Mass553.43
IUPAC Namehexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate
SMILESC=N/C=C\NCCCSC(=O)N(CCCC)CCCC(=O)OC(CCCCCCC)CCCCCCCC
InChIInChI=1S/C31H59N3O3S/c1-5-8-11-13-15-17-21-29(20-16-14-12-9-6-2)37-30(35)22-18-27-34(26-10-7-3)31(36)38-28-19-23-33-25-24-32-4/h24-25,29,33H,4-23,26-28H2,1-3H3/b25-24-
InChIKeyXOLHRPGJUVSFEI-IZHYLOQSSA-N
XLogP8.90
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.90
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate 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

pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875597
[(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
pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
CID 142388207
[(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-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate
CID 163941779
[(Z)-non-2-enyl] 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[3-(diethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
CID 156647642
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
[(Z)-non-2-enyl] 6-[2-aminoethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate
CID 159442835
[(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate
CID 174175157
icosan-8-yl dodecanoate
CID 175390267

Frequently Asked Questions

What is the IUPAC name of hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate?
The IUPAC name of hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate (CID 170645868) is hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate.
What is the SMILES notation for hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate?
The canonical SMILES for hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate is C=N/C=C\NCCCSC(=O)N(CCCC)CCCC(=O)OC(CCCCCCC)CCCCCCCC.
What is the InChIKey of hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate?
The InChIKey is XOLHRPGJUVSFEI-IZHYLOQSSA-N. The full InChI is InChI=1S/C31H59N3O3S/c1-5-8-11-13-15-17-21-29(20-16-14-12-9-6-2)37-30(35)22-18-27-34(26-10-7-3)31(36)38-28-19-23-33-25-24-32-4/h24-25,29,33H,4-23,26-28H2,1-3H3/b25-24-.
What are the key properties of hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate?
hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate has a molecular weight of 553.90 g/mol, XLogP of 8.90, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-8-yl 4-[butyl-[3-[[(Z)-2-(methylideneamino)ethenyl]amino]propylsulfanylcarbonyl]amino]butanoate is sourced from PubChem (CID 170645868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).