4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine

C22H44N2O2S — CID 142725462

IUPAC4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine
SMILESCC(CCCCCSCCCCCC(C)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C22H44N2O2S/c1-21(23-11-15-25-16-12-23)9-5-3-7-19-27-20-8-4-6-10-22(2)24-13-17-26-18-14-24/h21-22H,3-20H2,1-2H3
InChIKeyLUURVIAKQQJHOG-UHFFFAOYSA-N
MW400.67 g/mol
LogP4.28
Rot. Bonds14

About 4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine

4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine (PubChem CID 142725462) has the molecular formula C22H44N2O2S and a molecular weight of 400.67 g/mol. Its IUPAC name is 4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine.

Molecular Properties

Compound Name4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine
PubChem CID142725462
Molecular FormulaC22H44N2O2S
Molecular Weight400.67 g/mol
Exact Mass400.31
IUPAC Name4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine
SMILESCC(CCCCCSCCCCCC(C)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C22H44N2O2S/c1-21(23-11-15-25-16-12-23)9-5-3-7-19-27-20-8-4-6-10-22(2)24-13-17-26-18-14-24/h21-22H,3-20H2,1-2H3
InChIKeyLUURVIAKQQJHOG-UHFFFAOYSA-N
XLogP4.28
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.67
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine?
The IUPAC name of 4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine (CID 142725462) is 4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine.
What is the SMILES notation for 4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine?
The canonical SMILES for 4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine is CC(CCCCCSCCCCCC(C)N1CCOCC1)N1CCOCC1.
What is the InChIKey of 4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine?
The InChIKey is LUURVIAKQQJHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O2S/c1-21(23-11-15-25-16-12-23)9-5-3-7-19-27-20-8-4-6-10-22(2)24-13-17-26-18-14-24/h21-22H,3-20H2,1-2H3.
What are the key properties of 4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine?
4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine has a molecular weight of 400.67 g/mol, XLogP of 4.28, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(6-morpholin-4-ylheptylsulfanyl)heptan-2-yl]morpholine is sourced from PubChem (CID 142725462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).