7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid

C94H113NO22 — CID 58224480

IUPAC7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
SMILESCCN(CC)CCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C94H113NO22/c1-16-85(6,77(103)111-66-40-26-19-27-41-66)57-89(10,78(104)112-67-42-28-20-29-43-67)61-91(12,80(106)114-69-46-32-22-33-47-69)63-93(14,82(108)116-71-50-36-24-37-51-71)65-94(15,83(109)117-72-52-38-25-39-53-72)64-92(13,81(107)115-70-48-34-23-35-49-70)62-90(11,79(105)113-68-44-30-21-31-45-68)60-88(9,76(102)110-55-54-95(17-2)18-3)59-87(8,75(100)101)58-86(7,74(98)99)56-84(4,5)73(96)97/h19-53H,16-18,54-65H2,1-15H3,(H,96,97)(H,98,99)(H,100,101)
InChIKeyUQPCCNRYQWNEGK-UHFFFAOYSA-N
MW1608.92 g/mol
LogP17.76
Rot. Bonds44

About 7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid

7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid (PubChem CID 58224480) has the molecular formula C94H113NO22 and a molecular weight of 1608.92 g/mol. Its IUPAC name is 7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
PubChem CID58224480
Molecular FormulaC94H113NO22
Molecular Weight1608.92 g/mol
Exact Mass1607.78
IUPAC Name7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
SMILESCCN(CC)CCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C94H113NO22/c1-16-85(6,77(103)111-66-40-26-19-27-41-66)57-89(10,78(104)112-67-42-28-20-29-43-67)61-91(12,80(106)114-69-46-32-22-33-47-69)63-93(14,82(108)116-71-50-36-24-37-51-71)65-94(15,83(109)117-72-52-38-25-39-53-72)64-92(13,81(107)115-70-48-34-23-35-49-70)62-90(11,79(105)113-68-44-30-21-31-45-68)60-88(9,76(102)110-55-54-95(17-2)18-3)59-87(8,75(100)101)58-86(7,74(98)99)56-84(4,5)73(96)97/h19-53H,16-18,54-65H2,1-15H3,(H,96,97)(H,98,99)(H,100,101)
InChIKeyUQPCCNRYQWNEGK-UHFFFAOYSA-N
XLogP17.76
TPSA325.54 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001608.92
LogP ≤ 517.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
The IUPAC name of 7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid (CID 58224480) is 7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid.
What is the SMILES notation for 7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
The canonical SMILES for 7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid is CCN(CC)CCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of 7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
The InChIKey is UQPCCNRYQWNEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H113NO22/c1-16-85(6,77(103)111-66-40-26-19-27-41-66)57-89(10,78(104)112-67-42-28-20-29-43-67)61-91(12,80(106)114-69-46-32-22-33-47-69)63-93(14,82(108)116-71-50-36-24-37-51-71)65-94(15,83(109)117-72-52-38-25-39-53-72)64-92(13,81(107)115-70-48-34-23-35-49-70)62-90(11,79(105)113-68-44-30-21-31-45-68)60-88(9,76(102)110-55-54-95(17-2)18-3)59-87(8,75(100)101)58-86(7,74(98)99)56-84(4,5)73(96)97/h19-53H,16-18,54-65H2,1-15H3,(H,96,97)(H,98,99)(H,100,101).
What are the key properties of 7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid has a molecular weight of 1608.92 g/mol, XLogP of 17.76, 44 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 58224480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).