4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine)

C26H57N5O2S2 — CID 165009965

IUPAC4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine)
SMILESCN1CCCC1.CN1CCCOCC1.CN1CCOCC1.CN1CCSCC1.CN1CCSCC1
InChIInChI=1S/C6H13NO.C5H11NO.2C5H11NS.C5H11N/c1-7-3-2-5-8-6-4-7;3*1-6-2-4-7-5-3-6;1-6-4-2-3-5-6/h2-6H2,1H3;3*2-5H2,1H3;2-5H2,1H3
InChIKeyJNYKKSIUPRSFDI-UHFFFAOYSA-N
MW535.91 g/mol
LogP2.33
Rot. Bonds

About 4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine)

4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine) (PubChem CID 165009965) has the molecular formula C26H57N5O2S2 and a molecular weight of 535.91 g/mol. Its IUPAC name is 4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine).

Molecular Properties

Compound Name4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine)
PubChem CID165009965
Molecular FormulaC26H57N5O2S2
Molecular Weight535.91 g/mol
Exact Mass535.40
IUPAC Name4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine)
SMILESCN1CCCC1.CN1CCCOCC1.CN1CCOCC1.CN1CCSCC1.CN1CCSCC1
InChIInChI=1S/C6H13NO.C5H11NO.2C5H11NS.C5H11N/c1-7-3-2-5-8-6-4-7;3*1-6-2-4-7-5-3-6;1-6-4-2-3-5-6/h2-6H2,1H3;3*2-5H2,1H3;2-5H2,1H3
InChIKeyJNYKKSIUPRSFDI-UHFFFAOYSA-N
XLogP2.33
TPSA34.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.91
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine)?
The IUPAC name of 4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine) (CID 165009965) is 4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine).
What is the SMILES notation for 4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine)?
The canonical SMILES for 4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine) is CN1CCCC1.CN1CCCOCC1.CN1CCOCC1.CN1CCSCC1.CN1CCSCC1.
What is the InChIKey of 4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine)?
The InChIKey is JNYKKSIUPRSFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO.C5H11NO.2C5H11NS.C5H11N/c1-7-3-2-5-8-6-4-7;3*1-6-2-4-7-5-3-6;1-6-4-2-3-5-6/h2-6H2,1H3;3*2-5H2,1H3;2-5H2,1H3.
What are the key properties of 4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine)?
4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine) has a molecular weight of 535.91 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine) is sourced from PubChem (CID 165009965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).