1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one

C20H38N4O4+2 — CID 21126862

IUPAC1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)[N+]1(C)CCOCC1)N1CCN(C(C)C(=O)[N+]2(C)CCOCC2)CC1
InChIInChI=1S/C20H38N4O4/c1-17(19(25)23(3)9-13-27-14-10-23)21-5-7-22(8-6-21)18(2)20(26)24(4)11-15-28-16-12-24/h17-18H,5-16H2,1-4H3/q+2
InChIKeyLTFCCMYZMXGEFW-UHFFFAOYSA-N
MW398.55 g/mol
LogP-0.61
Rot. Bonds4

About 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one

1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 21126862) has the molecular formula C20H38N4O4+2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one
PubChem CID21126862
Molecular FormulaC20H38N4O4+2
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Name1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)[N+]1(C)CCOCC1)N1CCN(C(C)C(=O)[N+]2(C)CCOCC2)CC1
InChIInChI=1S/C20H38N4O4/c1-17(19(25)23(3)9-13-27-14-10-23)21-5-7-22(8-6-21)18(2)20(26)24(4)11-15-28-16-12-24/h17-18H,5-16H2,1-4H3/q+2
InChIKeyLTFCCMYZMXGEFW-UHFFFAOYSA-N
XLogP-0.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one (CID 21126862) is 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one is CC(C(=O)[N+]1(C)CCOCC1)N1CCN(C(C)C(=O)[N+]2(C)CCOCC2)CC1.
What is the InChIKey of 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is LTFCCMYZMXGEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-17(19(25)23(3)9-13-27-14-10-23)21-5-7-22(8-6-21)18(2)20(26)24(4)11-15-28-16-12-24/h17-18H,5-16H2,1-4H3/q+2.
What are the key properties of 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one?
1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 398.55 g/mol, XLogP of -0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 21126862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).