7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate

C60H110N2O9S — CID 164552220

IUPAC7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCCCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)C(=O)SCCCN(C)C)OCCCC/C=C\CC
InChIInChI=1S/C60H110N2O9S/c1-7-11-15-19-27-37-51-68-58(69-52-38-28-20-16-12-8-2)44-42-56(63)66-49-35-31-23-25-33-47-62(60(65)72-55-41-46-61(5)6)48-34-26-24-32-36-50-67-57(64)43-45-59(70-53-39-29-21-17-13-9-3)71-54-40-30-22-18-14-10-4/h11-18,58-59H,7-10,19-55H2,1-6H3/b15-11-,16-12-,17-13-,18-14-
InChIKeyIOAABIBLHCCFNO-UDWYOESYSA-N
MW1035.61 g/mol
LogP15.91
Rot. Bonds54

About 7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate

7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate (PubChem CID 164552220) has the molecular formula C60H110N2O9S and a molecular weight of 1035.61 g/mol. Its IUPAC name is 7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate.

Molecular Properties

Compound Name7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
PubChem CID164552220
Molecular FormulaC60H110N2O9S
Molecular Weight1035.61 g/mol
Exact Mass1034.79
IUPAC Name7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCCCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)C(=O)SCCCN(C)C)OCCCC/C=C\CC
InChIInChI=1S/C60H110N2O9S/c1-7-11-15-19-27-37-51-68-58(69-52-38-28-20-16-12-8-2)44-42-56(63)66-49-35-31-23-25-33-47-62(60(65)72-55-41-46-61(5)6)48-34-26-24-32-36-50-67-57(64)43-45-59(70-53-39-29-21-17-13-9-3)71-54-40-30-22-18-14-10-4/h11-18,58-59H,7-10,19-55H2,1-6H3/b15-11-,16-12-,17-13-,18-14-
InChIKeyIOAABIBLHCCFNO-UDWYOESYSA-N
XLogP15.91
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds54
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.61
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate with MolForge

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Related Compounds

4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552618
6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552232
2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658871
7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 167145453
6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
CID 164552565
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
CID 164552687
nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
CID 168955504
methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate
CID 118084745
7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552305
[(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate
CID 164552312
[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate
CID 164552330

Frequently Asked Questions

What is the IUPAC name of 7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
The IUPAC name of 7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate (CID 164552220) is 7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate.
What is the SMILES notation for 7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
The canonical SMILES for 7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate is CC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCCCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)C(=O)SCCCN(C)C)OCCCC/C=C\CC.
What is the InChIKey of 7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
The InChIKey is IOAABIBLHCCFNO-UDWYOESYSA-N. The full InChI is InChI=1S/C60H110N2O9S/c1-7-11-15-19-27-37-51-68-58(69-52-38-28-20-16-12-8-2)44-42-56(63)66-49-35-31-23-25-33-47-62(60(65)72-55-41-46-61(5)6)48-34-26-24-32-36-50-67-57(64)43-45-59(70-53-39-29-21-17-13-9-3)71-54-40-30-22-18-14-10-4/h11-18,58-59H,7-10,19-55H2,1-6H3/b15-11-,16-12-,17-13-,18-14-.
What are the key properties of 7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate has a molecular weight of 1035.61 g/mol, XLogP of 15.91, 54 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate is sourced from PubChem (CID 164552220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).