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

C26H48N6O8 — CID 22889202

IUPACmethyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate
SMILESCOC(=O)CN1CCN(CCN2CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)CCN(CC(=O)OC)CC1
InChIInChI=1S/C26H48N6O8/c1-37-23(33)19-29-11-7-27(8-12-30(16-15-29)20-24(34)38-2)5-6-28-9-13-31(21-25(35)39-3)17-18-32(14-10-28)22-26(36)40-4/h5-22H2,1-4H3
InChIKeyJGXCFOQCTIHTGG-UHFFFAOYSA-N
MW572.70 g/mol
LogP-2.48
Rot. Bonds11

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

methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate (PubChem CID 22889202) has the molecular formula C26H48N6O8 and a molecular weight of 572.70 g/mol. Its IUPAC name is methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate
PubChem CID22889202
Molecular FormulaC26H48N6O8
Molecular Weight572.70 g/mol
Exact Mass572.35
IUPAC Namemethyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate
SMILESCOC(=O)CN1CCN(CCN2CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)CCN(CC(=O)OC)CC1
InChIInChI=1S/C26H48N6O8/c1-37-23(33)19-29-11-7-27(8-12-30(16-15-29)20-24(34)38-2)5-6-28-9-13-31(21-25(35)39-3)17-18-32(14-10-28)22-26(36)40-4/h5-22H2,1-4H3
InChIKeyJGXCFOQCTIHTGG-UHFFFAOYSA-N
XLogP-2.48
TPSA124.64 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 5-2.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate?
The IUPAC name of methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate (CID 22889202) is methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate is COC(=O)CN1CCN(CCN2CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)CCN(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate?
The InChIKey is JGXCFOQCTIHTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N6O8/c1-37-23(33)19-29-11-7-27(8-12-30(16-15-29)20-24(34)38-2)5-6-28-9-13-31(21-25(35)39-3)17-18-32(14-10-28)22-26(36)40-4/h5-22H2,1-4H3.
What are the key properties of methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate?
methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate has a molecular weight of 572.70 g/mol, XLogP of -2.48, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 22889202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).