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

C26H50N6O8 — CID 18740698

IUPACmethyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate
SMILESCOOCCN1CCN(CCN2CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)CCN(CC(=O)OC)CC1
InChIInChI=1S/C26H50N6O8/c1-36-24(33)21-30-13-9-27(7-8-29(12-16-30)19-20-40-39-4)5-6-28-10-14-31(22-25(34)37-2)17-18-32(15-11-28)23-26(35)38-3/h5-23H2,1-4H3
InChIKeyPBEWJHFKEIYREU-UHFFFAOYSA-N
MW574.72 g/mol
LogP-2.08
Rot. Bonds13

About methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methylperoxyethyl)-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-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate (PubChem CID 18740698) has the molecular formula C26H50N6O8 and a molecular weight of 574.72 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-methylperoxyethyl)-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-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate
PubChem CID18740698
Molecular FormulaC26H50N6O8
Molecular Weight574.72 g/mol
Exact Mass574.37
IUPAC Namemethyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate
SMILESCOOCCN1CCN(CCN2CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)CCN(CC(=O)OC)CC1
InChIInChI=1S/C26H50N6O8/c1-36-24(33)21-30-13-9-27(7-8-29(12-16-30)19-20-40-39-4)5-6-28-10-14-31(22-25(34)37-2)17-18-32(15-11-28)23-26(35)38-3/h5-23H2,1-4H3
InChIKeyPBEWJHFKEIYREU-UHFFFAOYSA-N
XLogP-2.08
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methylperoxyethyl)-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-methylperoxyethyl)-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-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate (CID 18740698) is methyl 2-[4-[2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-methylperoxyethyl)-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-methylperoxyethyl)-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-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate is COOCCN1CCN(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-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate?
The InChIKey is PBEWJHFKEIYREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N6O8/c1-36-24(33)21-30-13-9-27(7-8-29(12-16-30)19-20-40-39-4)5-6-28-10-14-31(22-25(34)37-2)17-18-32(15-11-28)23-26(35)38-3/h5-23H2,1-4H3.
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-methylperoxyethyl)-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-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate has a molecular weight of 574.72 g/mol, XLogP of -2.08, 13 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-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 18740698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).