4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium

C18H38N4O2+2 — CID 3066840

IUPAC4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium
SMILESC[N+]1(CCN2CCN(CC[N+]3(C)CCOCC3)CC2)CCOCC1
InChIInChI=1S/C18H38N4O2/c1-21(11-15-23-16-12-21)9-7-19-3-5-20(6-4-19)8-10-22(2)13-17-24-18-14-22/h3-18H2,1-2H3/q+2
InChIKeyMXMMQVZZSHHTJG-UHFFFAOYSA-N
MW342.53 g/mol
LogP-0.44
Rot. Bonds6

About 4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium

4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium (PubChem CID 3066840) has the molecular formula C18H38N4O2+2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium.

Molecular Properties

Compound Name4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium
PubChem CID3066840
Molecular FormulaC18H38N4O2+2
Molecular Weight342.53 g/mol
Exact Mass342.30
IUPAC Name4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium
SMILESC[N+]1(CCN2CCN(CC[N+]3(C)CCOCC3)CC2)CCOCC1
InChIInChI=1S/C18H38N4O2/c1-21(11-15-23-16-12-21)9-7-19-3-5-20(6-4-19)8-10-22(2)13-17-24-18-14-22/h3-18H2,1-2H3/q+2
InChIKeyMXMMQVZZSHHTJG-UHFFFAOYSA-N
XLogP-0.44
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 5-0.44
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 4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium?
The IUPAC name of 4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium (CID 3066840) is 4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium.
What is the SMILES notation for 4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium?
The canonical SMILES for 4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium is C[N+]1(CCN2CCN(CC[N+]3(C)CCOCC3)CC2)CCOCC1.
What is the InChIKey of 4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium?
The InChIKey is MXMMQVZZSHHTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O2/c1-21(11-15-23-16-12-21)9-7-19-3-5-20(6-4-19)8-10-22(2)13-17-24-18-14-22/h3-18H2,1-2H3/q+2.
What are the key properties of 4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium?
4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium has a molecular weight of 342.53 g/mol, XLogP of -0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium is sourced from PubChem (CID 3066840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).