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

C60H110N2O9S — CID 164552305

IUPAC7-[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
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCCCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)CCN1CCS(=O)CC1)OCCCC/C=C\CC
InChIInChI=1S/C60H110N2O9S/c1-5-9-13-17-25-35-51-68-59(69-52-36-26-18-14-10-6-2)41-39-57(63)66-49-33-29-21-23-31-43-61(45-46-62-47-55-72(65)56-48-62)44-32-24-22-30-34-50-67-58(64)40-42-60(70-53-37-27-19-15-11-7-3)71-54-38-28-20-16-12-8-4/h9-16,59-60H,5-8,17-56H2,1-4H3/b13-9-,14-10-,15-11-,16-12-
InChIKeyQJLGGYMZTQXVOH-NONDJZLBSA-N
MW1035.61 g/mol
LogP14.17
Rot. Bonds53

About 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

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 (PubChem CID 164552305) 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-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate.

Molecular Properties

Compound Name7-[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
PubChem CID164552305
Molecular FormulaC60H110N2O9S
Molecular Weight1035.61 g/mol
Exact Mass1034.79
IUPAC Name7-[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
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCCCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)CCN1CCS(=O)CC1)OCCCC/C=C\CC
InChIInChI=1S/C60H110N2O9S/c1-5-9-13-17-25-35-51-68-59(69-52-36-26-18-14-10-6-2)41-39-57(63)66-49-33-29-21-23-31-43-61(45-46-62-47-55-72(65)56-48-62)44-32-24-22-30-34-50-67-58(64)40-42-60(70-53-37-27-19-15-11-7-3)71-54-38-28-20-16-12-8-4/h9-16,59-60H,5-8,17-56H2,1-4H3/b13-9-,14-10-,15-11-,16-12-
InChIKeyQJLGGYMZTQXVOH-NONDJZLBSA-N
XLogP14.17
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds53
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.61
LogP ≤ 514.17
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'}

Analyze 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 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

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
7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(3-carbamoylpiperidin-1-yl)propyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552751
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573
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-(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
2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658666
6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552232
[(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
7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 167145453
6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
CID 167523648

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCCCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)CCN1CCS(=O)CC1)OCCCC/C=C\CC.
What is the InChIKey of 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?
The InChIKey is QJLGGYMZTQXVOH-NONDJZLBSA-N. The full InChI is InChI=1S/C60H110N2O9S/c1-5-9-13-17-25-35-51-68-59(69-52-36-26-18-14-10-6-2)41-39-57(63)66-49-33-29-21-23-31-43-61(45-46-62-47-55-72(65)56-48-62)44-32-24-22-30-34-50-67-58(64)40-42-60(70-53-37-27-19-15-11-7-3)71-54-38-28-20-16-12-8-4/h9-16,59-60H,5-8,17-56H2,1-4H3/b13-9-,14-10-,15-11-,16-12-.
What are the key properties of 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?
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 has a molecular weight of 1035.61 g/mol, XLogP of 14.17, 53 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-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate is sourced from PubChem (CID 164552305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).