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

C15H29N3O6 — CID 18740700

IUPACmethyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate
SMILESCOOCCN1CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C15H29N3O6/c1-21-14(19)12-17-6-4-16(10-11-24-23-3)5-7-18(9-8-17)13-15(20)22-2/h4-13H2,1-3H3
InChIKeyUSPHNQVVNNHJNJ-UHFFFAOYSA-N
MW347.41 g/mol
LogP-1.17
Rot. Bonds8

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

methyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate (PubChem CID 18740700) has the molecular formula C15H29N3O6 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate
PubChem CID18740700
Molecular FormulaC15H29N3O6
Molecular Weight347.41 g/mol
Exact Mass347.21
IUPAC Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate
SMILESCOOCCN1CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C15H29N3O6/c1-21-14(19)12-17-6-4-16(10-11-24-23-3)5-7-18(9-8-17)13-15(20)22-2/h4-13H2,1-3H3
InChIKeyUSPHNQVVNNHJNJ-UHFFFAOYSA-N
XLogP-1.17
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Tetramethyl ethylenediaminetetraacetate
CID 13958013
Ethyl 2-{[2-(dimethylamino)ethyl](methyl)amino}acetate
CID 62013715
methyl N-{2-[bis(2-methoxy-2-oxoethyl)amino]ethyl}-N-(2-hydroxyethyl)glycinate
CID 91726553
N,N',N''-Tris(ethoxycarbonylmethyl)-1,4,7-triazacyclononane
CID 14434736
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
Methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate
CID 18740699
Methyl 2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 19426049
2-[Carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 21260243
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
Methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate
CID 22889203
Methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate
CID 22889204
2-[4-(Carboxymethyl)-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 44623582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate?
The IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate (CID 18740700) is methyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate is COOCCN1CCN(CC(=O)OC)CCN(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate?
The InChIKey is USPHNQVVNNHJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O6/c1-21-14(19)12-17-6-4-16(10-11-24-23-3)5-7-18(9-8-17)13-15(20)22-2/h4-13H2,1-3H3.
What are the key properties of methyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate?
methyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate has a molecular weight of 347.41 g/mol, XLogP of -1.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 18740700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).