2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one

C20H38N4O4+2 — CID 24840362

IUPAC2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(C(=O)CC[N+]2(C)CCOCC2)CC1)[N+]1(C)CCOCC1
InChIInChI=1S/C20H38N4O4/c1-18(24(3)12-16-28-17-13-24)20(26)22-7-5-21(6-8-22)19(25)4-9-23(2)10-14-27-15-11-23/h18H,4-17H2,1-3H3/q+2
InChIKeyBGMMYERDNJFJHI-UHFFFAOYSA-N
MW398.55 g/mol
LogP-0.61
Rot. Bonds5

About 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one

2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one (PubChem CID 24840362) has the molecular formula C20H38N4O4+2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one
PubChem CID24840362
Molecular FormulaC20H38N4O4+2
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(C(=O)CC[N+]2(C)CCOCC2)CC1)[N+]1(C)CCOCC1
InChIInChI=1S/C20H38N4O4/c1-18(24(3)12-16-28-17-13-24)20(26)22-7-5-21(6-8-22)19(25)4-9-23(2)10-14-27-15-11-23/h18H,4-17H2,1-3H3/q+2
InChIKeyBGMMYERDNJFJHI-UHFFFAOYSA-N
XLogP-0.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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 ≤ 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 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one (CID 24840362) is 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one is CC(C(=O)N1CCN(C(=O)CC[N+]2(C)CCOCC2)CC1)[N+]1(C)CCOCC1.
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one?
The InChIKey is BGMMYERDNJFJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-18(24(3)12-16-28-17-13-24)20(26)22-7-5-21(6-8-22)19(25)4-9-23(2)10-14-27-15-11-23/h18H,4-17H2,1-3H3/q+2.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one?
2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one has a molecular weight of 398.55 g/mol, XLogP of -0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 24840362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).