diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate

C58H108N2O14 — CID 166099225

IUPACdiheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate
SMILESCCCCCCCOC(=O)CCCC(CCCC(=O)OCCCCCCC)OC(=O)OCCN(CCOC(=O)OC(CCCC(=O)OCCCCCCC)CCCC(=O)OCCCCCCC)CCN(CC)CC
InChIInChI=1S/C58H108N2O14/c1-7-13-17-21-25-45-67-53(61)37-29-33-51(34-30-38-54(62)68-46-26-22-18-14-8-2)73-57(65)71-49-43-60(42-41-59(11-5)12-6)44-50-72-58(66)74-52(35-31-39-55(63)69-47-27-23-19-15-9-3)36-32-40-56(64)70-48-28-24-20-16-10-4/h51-52H,7-50H2,1-6H3
InChIKeyUBEAUBLMCWGTRA-UHFFFAOYSA-N
MW1057.50 g/mol
LogP13.41
Rot. Bonds53

About diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate

diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate (PubChem CID 166099225) has the molecular formula C58H108N2O14 and a molecular weight of 1057.50 g/mol. Its IUPAC name is diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate.

Molecular Properties

Compound Namediheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate
PubChem CID166099225
Molecular FormulaC58H108N2O14
Molecular Weight1057.50 g/mol
Exact Mass1056.78
IUPAC Namediheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate
SMILESCCCCCCCOC(=O)CCCC(CCCC(=O)OCCCCCCC)OC(=O)OCCN(CCOC(=O)OC(CCCC(=O)OCCCCCCC)CCCC(=O)OCCCCCCC)CCN(CC)CC
InChIInChI=1S/C58H108N2O14/c1-7-13-17-21-25-45-67-53(61)37-29-33-51(34-30-38-54(62)68-46-26-22-18-14-8-2)73-57(65)71-49-43-60(42-41-59(11-5)12-6)44-50-72-58(66)74-52(35-31-39-55(63)69-47-27-23-19-15-9-3)36-32-40-56(64)70-48-28-24-20-16-10-4/h51-52H,7-50H2,1-6H3
InChIKeyUBEAUBLMCWGTRA-UHFFFAOYSA-N
XLogP13.41
TPSA182.74 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds53
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.50
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
CID 153372689
3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate
CID 177370562
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240
2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 162093456
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate
CID 153372673
2-pentylheptyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420927
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-propylamino]ethoxycarbonyloxy]hexadecanoate;nonan-2-one
CID 161337439
8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
CID 176758883
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420928

Frequently Asked Questions

What is the IUPAC name of diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate?
The IUPAC name of diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate (CID 166099225) is diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate.
What is the SMILES notation for diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate?
The canonical SMILES for diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate is CCCCCCCOC(=O)CCCC(CCCC(=O)OCCCCCCC)OC(=O)OCCN(CCOC(=O)OC(CCCC(=O)OCCCCCCC)CCCC(=O)OCCCCCCC)CCN(CC)CC.
What is the InChIKey of diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate?
The InChIKey is UBEAUBLMCWGTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H108N2O14/c1-7-13-17-21-25-45-67-53(61)37-29-33-51(34-30-38-54(62)68-46-26-22-18-14-8-2)73-57(65)71-49-43-60(42-41-59(11-5)12-6)44-50-72-58(66)74-52(35-31-39-55(63)69-47-27-23-19-15-9-3)36-32-40-56(64)70-48-28-24-20-16-10-4/h51-52H,7-50H2,1-6H3.
What are the key properties of diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate?
diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate has a molecular weight of 1057.50 g/mol, XLogP of 13.41, 53 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate is sourced from PubChem (CID 166099225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).