4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one

C17H31N2O3S+ — CID 68629591

IUPAC4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one
SMILESCCN(CC)CC[N+]1(CCOC2=CSC(C)C2=O)CCOCC1
InChIInChI=1S/C17H31N2O3S/c1-4-18(5-2)6-7-19(8-11-21-12-9-19)10-13-22-16-14-23-15(3)17(16)20/h14-15H,4-13H2,1-3H3/q+1
InChIKeyTXAWYURINSEGRS-UHFFFAOYSA-N
MW343.51 g/mol
LogP1.74
Rot. Bonds9

About 4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one

4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one (PubChem CID 68629591) has the molecular formula C17H31N2O3S+ and a molecular weight of 343.51 g/mol. Its IUPAC name is 4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one.

Molecular Properties

Compound Name4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one
PubChem CID68629591
Molecular FormulaC17H31N2O3S+
Molecular Weight343.51 g/mol
Exact Mass343.20
IUPAC Name4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one
SMILESCCN(CC)CC[N+]1(CCOC2=CSC(C)C2=O)CCOCC1
InChIInChI=1S/C17H31N2O3S/c1-4-18(5-2)6-7-19(8-11-21-12-9-19)10-13-22-16-14-23-15(3)17(16)20/h14-15H,4-13H2,1-3H3/q+1
InChIKeyTXAWYURINSEGRS-UHFFFAOYSA-N
XLogP1.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one?
The IUPAC name of 4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one (CID 68629591) is 4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one.
What is the SMILES notation for 4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one?
The canonical SMILES for 4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one is CCN(CC)CC[N+]1(CCOC2=CSC(C)C2=O)CCOCC1.
What is the InChIKey of 4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one?
The InChIKey is TXAWYURINSEGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N2O3S/c1-4-18(5-2)6-7-19(8-11-21-12-9-19)10-13-22-16-14-23-15(3)17(16)20/h14-15H,4-13H2,1-3H3/q+1.
What are the key properties of 4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one?
4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one has a molecular weight of 343.51 g/mol, XLogP of 1.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one is sourced from PubChem (CID 68629591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).