diethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate

C18H34N2O8 — CID 575680

IUPACdiethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
SMILESCCOC(=O)N1CCOCCOCCN(C(=O)OCC)CCOCCOCC1
InChIInChI=1S/C18H34N2O8/c1-3-27-17(21)19-5-9-23-13-15-25-11-7-20(18(22)28-4-2)8-12-26-16-14-24-10-6-19/h3-16H2,1-2H3
InChIKeyNWYYUJUCCPVGOM-UHFFFAOYSA-N
MW406.48 g/mol
LogP0.98
Rot. Bonds2

About diethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate

diethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate (PubChem CID 575680) has the molecular formula C18H34N2O8 and a molecular weight of 406.48 g/mol. Its IUPAC name is diethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
PubChem CID575680
Molecular FormulaC18H34N2O8
Molecular Weight406.48 g/mol
Exact Mass406.23
IUPAC Namediethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
SMILESCCOC(=O)N1CCOCCOCCN(C(=O)OCC)CCOCCOCC1
InChIInChI=1S/C18H34N2O8/c1-3-27-17(21)19-5-9-23-13-15-25-11-7-20(18(22)28-4-2)8-12-26-16-14-24-10-6-19/h3-16H2,1-2H3
InChIKeyNWYYUJUCCPVGOM-UHFFFAOYSA-N
XLogP0.98
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
The IUPAC name of diethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate (CID 575680) is diethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate.
What is the SMILES notation for diethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
The canonical SMILES for diethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate is CCOC(=O)N1CCOCCOCCN(C(=O)OCC)CCOCCOCC1.
What is the InChIKey of diethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
The InChIKey is NWYYUJUCCPVGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O8/c1-3-27-17(21)19-5-9-23-13-15-25-11-7-20(18(22)28-4-2)8-12-26-16-14-24-10-6-19/h3-16H2,1-2H3.
What are the key properties of diethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
diethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate has a molecular weight of 406.48 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate is sourced from PubChem (CID 575680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).