2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one

C16H26NO4S+ — CID 68628984

IUPAC2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one
SMILESCC1SC=C(OCC[N+]2(CC3CCCO3)CCOCC2)C1=O
InChIInChI=1S/C16H26NO4S/c1-13-16(18)15(12-22-13)21-10-6-17(4-8-19-9-5-17)11-14-3-2-7-20-14/h12-14H,2-11H2,1H3/q+1
InChIKeyUYFHELUENBRDPV-UHFFFAOYSA-N
MW328.45 g/mol
LogP1.57
Rot. Bonds6

About 2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one

2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one (PubChem CID 68628984) has the molecular formula C16H26NO4S+ and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one
PubChem CID68628984
Molecular FormulaC16H26NO4S+
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC Name2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one
SMILESCC1SC=C(OCC[N+]2(CC3CCCO3)CCOCC2)C1=O
InChIInChI=1S/C16H26NO4S/c1-13-16(18)15(12-22-13)21-10-6-17(4-8-19-9-5-17)11-14-3-2-7-20-14/h12-14H,2-11H2,1H3/q+1
InChIKeyUYFHELUENBRDPV-UHFFFAOYSA-N
XLogP1.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.57
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 2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one?
The IUPAC name of 2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one (CID 68628984) is 2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one.
What is the SMILES notation for 2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one?
The canonical SMILES for 2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one is CC1SC=C(OCC[N+]2(CC3CCCO3)CCOCC2)C1=O.
What is the InChIKey of 2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one?
The InChIKey is UYFHELUENBRDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO4S/c1-13-16(18)15(12-22-13)21-10-6-17(4-8-19-9-5-17)11-14-3-2-7-20-14/h12-14H,2-11H2,1H3/q+1.
What are the key properties of 2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one?
2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one has a molecular weight of 328.45 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one is sourced from PubChem (CID 68628984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).