methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate

C40H74N2O5S — CID 118084745

About methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate

methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate (PubChem CID 118084745) has the molecular formula C40H74N2O5S and a molecular weight of 695.11 g/mol. Its IUPAC name is methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate.

Molecular Properties

• Compound Name: methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate
• PubChem CID: 118084745
• Molecular Formula: C40H74N2O5S
• Molecular Weight: 695.11 g/mol
• Exact Mass: 694.53
• IUPAC Name: methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate
• SMILES: COC(=O)CCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCC(=O)OC)C(=O)SCCCN(C)C
• InChI: InChI=1S/C40H74N2O5S/c1-41(2)34-31-37-48-40(45)42(35-29-25-21-17-13-9-5-7-11-15-19-23-27-32-38(43)46-3)36-30-26-22-18-14-10-6-8-12-16-20-24-28-33-39(44)47-4/h7-8,11-12H,5-6,9-10,13-37H2,1-4H3/b11-7-,12-8-
• InChIKey: HTLWFSVZQMYPLH-OXAWKVHCSA-N
• XLogP: 10.91
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.11
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate?

The IUPAC name of methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate (CID 118084745) is methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate.

What is the SMILES notation for methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate?

The canonical SMILES for methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate is COC(=O)CCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCC(=O)OC)C(=O)SCCCN(C)C.

What is the InChIKey of methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate?

The InChIKey is HTLWFSVZQMYPLH-OXAWKVHCSA-N. The full InChI is InChI=1S/C40H74N2O5S/c1-41(2)34-31-37-48-40(45)42(35-29-25-21-17-13-9-5-7-11-15-19-23-27-32-38(43)46-3)36-30-26-22-18-14-10-6-8-12-16-20-24-28-33-39(44)47-4/h7-8,11-12H,5-6,9-10,13-37H2,1-4H3/b11-7-,12-8-.

What are the key properties of methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate?

methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate has a molecular weight of 695.11 g/mol, XLogP of 10.91, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate is sourced from PubChem (CID 118084745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).