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

C18H38I2N4O2 — CID 3066839

IUPAC4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium diiodide
SMILESC[N+]1(CCN2CCN(CC[N+]3(C)CCOCC3)CC2)CCOCC1.[I-].[I-]
InChIInChI=1S/C18H38N4O2.2HI/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;2*1H/q+2;;/p-2
InChIKeyAUMYCVJUZJVZQS-UHFFFAOYSA-L
MW596.34 g/mol
LogP-6.43
Rot. Bonds6

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

4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium diiodide (PubChem CID 3066839) has the molecular formula C18H38I2N4O2 and a molecular weight of 596.34 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 diiodide.

Molecular Properties

Compound Name4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium diiodide
PubChem CID3066839
Molecular FormulaC18H38I2N4O2
Molecular Weight596.34 g/mol
Exact Mass596.11
IUPAC Name4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium diiodide
SMILESC[N+]1(CCN2CCN(CC[N+]3(C)CCOCC3)CC2)CCOCC1.[I-].[I-]
InChIInChI=1S/C18H38N4O2.2HI/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;2*1H/q+2;;/p-2
InChIKeyAUMYCVJUZJVZQS-UHFFFAOYSA-L
XLogP-6.43
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.34
LogP ≤ 5-6.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 diiodide?
The IUPAC name of 4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium diiodide (CID 3066839) is 4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium diiodide.
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 diiodide?
The canonical SMILES for 4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium diiodide is C[N+]1(CCN2CCN(CC[N+]3(C)CCOCC3)CC2)CCOCC1.[I-].[I-].
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 diiodide?
The InChIKey is AUMYCVJUZJVZQS-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H38N4O2.2HI/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;2*1H/q+2;;/p-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 diiodide?
4-methyl-4-[2-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium diiodide has a molecular weight of 596.34 g/mol, XLogP of -6.43, 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 diiodide is sourced from PubChem (CID 3066839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).