ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate

C18H33N3O6 — CID 14434736

IUPACethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C18H33N3O6/c1-4-25-16(22)13-19-7-9-20(14-17(23)26-5-2)11-12-21(10-8-19)15-18(24)27-6-3/h4-15H2,1-3H3
InChIKeyIRVRVUUQWTXPTI-UHFFFAOYSA-N
MW387.48 g/mol
LogP-0.40
Rot. Bonds9

About ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate

ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate (PubChem CID 14434736) has the molecular formula C18H33N3O6 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate
PubChem CID14434736
Molecular FormulaC18H33N3O6
Molecular Weight387.48 g/mol
Exact Mass387.24
IUPAC Nameethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C18H33N3O6/c1-4-25-16(22)13-19-7-9-20(14-17(23)26-5-2)11-12-21(10-8-19)15-18(24)27-6-3/h4-15H2,1-3H3
InChIKeyIRVRVUUQWTXPTI-UHFFFAOYSA-N
XLogP-0.40
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate?
The IUPAC name of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate (CID 14434736) is ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate?
The canonical SMILES for ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate is CCOC(=O)CN1CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate?
The InChIKey is IRVRVUUQWTXPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O6/c1-4-25-16(22)13-19-7-9-20(14-17(23)26-5-2)11-12-21(10-8-19)15-18(24)27-6-3/h4-15H2,1-3H3.
What are the key properties of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate?
ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate has a molecular weight of 387.48 g/mol, XLogP of -0.40, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 14434736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).