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

C63H115N3O9 — CID 164552751

IUPAC7-[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
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCCCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)CCCN1CCCC(C(N)=O)C1)OCCCC/C=C\CC
InChIInChI=1S/C63H115N3O9/c1-5-9-13-17-25-35-53-72-61(73-54-36-26-18-14-10-6-2)44-42-59(67)70-51-33-29-21-23-31-46-65(49-40-50-66-48-39-41-58(57-66)63(64)69)47-32-24-22-30-34-52-71-60(68)43-45-62(74-55-37-27-19-15-11-7-3)75-56-38-28-20-16-12-8-4/h9-16,58,61-62H,5-8,17-57H2,1-4H3,(H2,64,69)/b13-9-,14-10-,15-11-,16-12-
InChIKeyKESUAMIALBLYIL-NONDJZLBSA-N
MW1058.62 g/mol
LogP14.69
Rot. Bonds55

About 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

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 (PubChem CID 164552751) has the molecular formula C63H115N3O9 and a molecular weight of 1058.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID164552751
Molecular FormulaC63H115N3O9
Molecular Weight1058.62 g/mol
Exact Mass1057.86
IUPAC Name7-[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
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCCCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)CCCN1CCCC(C(N)=O)C1)OCCCC/C=C\CC
InChIInChI=1S/C63H115N3O9/c1-5-9-13-17-25-35-53-72-61(73-54-36-26-18-14-10-6-2)44-42-59(67)70-51-33-29-21-23-31-46-65(49-40-50-66-48-39-41-58(57-66)63(64)69)47-32-24-22-30-34-52-71-60(68)43-45-62(74-55-37-27-19-15-11-7-3)75-56-38-28-20-16-12-8-4/h9-16,58,61-62H,5-8,17-57H2,1-4H3,(H2,64,69)/b13-9-,14-10-,15-11-,16-12-
InChIKeyKESUAMIALBLYIL-NONDJZLBSA-N
XLogP14.69
TPSA139.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds55
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.62
LogP ≤ 514.69
H-Bond Donors ≤ 51
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-[3-(3-carbamoylpiperidin-1-yl)propyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate with MolForge

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Related Compounds

2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658666
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
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
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
7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 167145453
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
[2-[4,4-bis[(Z)-dec-4-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 4,4-bis[(Z)-dec-4-enoxy]butanoate;[2-[4,4-bis[(E)-non-2-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 4,4-bis[(E)-non-2-enoxy]butanoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 4,4-bis[(Z)-oct-5-enoxy]butanoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 167707517

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCCCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)CCCN1CCCC(C(N)=O)C1)OCCCC/C=C\CC.
What is the InChIKey of 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?
The InChIKey is KESUAMIALBLYIL-NONDJZLBSA-N. The full InChI is InChI=1S/C63H115N3O9/c1-5-9-13-17-25-35-53-72-61(73-54-36-26-18-14-10-6-2)44-42-59(67)70-51-33-29-21-23-31-46-65(49-40-50-66-48-39-41-58(57-66)63(64)69)47-32-24-22-30-34-52-71-60(68)43-45-62(74-55-37-27-19-15-11-7-3)75-56-38-28-20-16-12-8-4/h9-16,58,61-62H,5-8,17-57H2,1-4H3,(H2,64,69)/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-[3-(3-carbamoylpiperidin-1-yl)propyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
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 has a molecular weight of 1058.62 g/mol, XLogP of 14.69, 55 rotatable bonds, 1 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-(3-carbamoylpiperidin-1-yl)propyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate is sourced from PubChem (CID 164552751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).