methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate

C39H72N2O5S — CID 123902267

IUPACmethyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate
SMILESCOC(=O)CCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCC(=O)OC)C(=O)SCCN(C)C
InChIInChI=1S/C39H72N2O5S/c1-40(2)35-36-47-39(44)41(33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-37(42)45-3)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-38(43)46-4/h7-8,11-12H,5-6,9-10,13-36H2,1-4H3
InChIKeyAGPVBQLOZHPKOB-UHFFFAOYSA-N
MW681.08 g/mol
LogP10.52
Rot. Bonds33

About methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate

methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate (PubChem CID 123902267) has the molecular formula C39H72N2O5S and a molecular weight of 681.08 g/mol. Its IUPAC name is methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate.

Molecular Properties

Compound Namemethyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate
PubChem CID123902267
Molecular FormulaC39H72N2O5S
Molecular Weight681.08 g/mol
Exact Mass680.52
IUPAC Namemethyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate
SMILESCOC(=O)CCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCC(=O)OC)C(=O)SCCN(C)C
InChIInChI=1S/C39H72N2O5S/c1-40(2)35-36-47-39(44)41(33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-37(42)45-3)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-38(43)46-4/h7-8,11-12H,5-6,9-10,13-36H2,1-4H3
InChIKeyAGPVBQLOZHPKOB-UHFFFAOYSA-N
XLogP10.52
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.08
LogP ≤ 510.52
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate?
The IUPAC name of methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate (CID 123902267) is methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate.
What is the SMILES notation for methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate?
The canonical SMILES for methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate is COC(=O)CCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCC(=O)OC)C(=O)SCCN(C)C.
What is the InChIKey of methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate?
The InChIKey is AGPVBQLOZHPKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72N2O5S/c1-40(2)35-36-47-39(44)41(33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-37(42)45-3)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-38(43)46-4/h7-8,11-12H,5-6,9-10,13-36H2,1-4H3.
What are the key properties of methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate?
methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate has a molecular weight of 681.08 g/mol, XLogP of 10.52, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate is sourced from PubChem (CID 123902267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).