1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone

C26H34N2O4+2 — CID 154584767

IUPAC1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone
SMILESC[N+]1(C(=O)Cc2ccc(-c3ccc(CC(=O)[N+]4(C)CCOCC4)cc3)cc2)CCOCC1
InChIInChI=1S/C26H34N2O4/c1-27(11-15-31-16-12-27)25(29)19-21-3-7-23(8-4-21)24-9-5-22(6-10-24)20-26(30)28(2)13-17-32-18-14-28/h3-10H,11-20H2,1-2H3/q+2
InChIKeyYMZKNPYFYMNGGY-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.45
Rot. Bonds5

About 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone

1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone (PubChem CID 154584767) has the molecular formula C26H34N2O4+2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone
PubChem CID154584767
Molecular FormulaC26H34N2O4+2
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone
SMILESC[N+]1(C(=O)Cc2ccc(-c3ccc(CC(=O)[N+]4(C)CCOCC4)cc3)cc2)CCOCC1
InChIInChI=1S/C26H34N2O4/c1-27(11-15-31-16-12-27)25(29)19-21-3-7-23(8-4-21)24-9-5-22(6-10-24)20-26(30)28(2)13-17-32-18-14-28/h3-10H,11-20H2,1-2H3/q+2
InChIKeyYMZKNPYFYMNGGY-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone?
The IUPAC name of 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone (CID 154584767) is 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone is C[N+]1(C(=O)Cc2ccc(-c3ccc(CC(=O)[N+]4(C)CCOCC4)cc3)cc2)CCOCC1.
What is the InChIKey of 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone?
The InChIKey is YMZKNPYFYMNGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-27(11-15-31-16-12-27)25(29)19-21-3-7-23(8-4-21)24-9-5-22(6-10-24)20-26(30)28(2)13-17-32-18-14-28/h3-10H,11-20H2,1-2H3/q+2.
What are the key properties of 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone?
1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone has a molecular weight of 438.57 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)-2-oxoethyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 154584767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).