4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide

C16H32I2N2O4 — CID 21236631

IUPAC4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide
SMILESC[N+]1(CC2COC(C[N+]3(C)CCOCC3)CO2)CCOCC1.[I-].[I-]
InChIInChI=1S/C16H32N2O4.2HI/c1-17(3-7-19-8-4-17)11-15-13-22-16(14-21-15)12-18(2)5-9-20-10-6-18;;/h15-16H,3-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyWXIBQKBOHFXQFB-UHFFFAOYSA-L
MW570.25 g/mol
LogP-6.27
Rot. Bonds4

About 4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide

4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide (PubChem CID 21236631) has the molecular formula C16H32I2N2O4 and a molecular weight of 570.25 g/mol. Its IUPAC name is 4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide.

Molecular Properties

Compound Name4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide
PubChem CID21236631
Molecular FormulaC16H32I2N2O4
Molecular Weight570.25 g/mol
Exact Mass570.05
IUPAC Name4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide
SMILESC[N+]1(CC2COC(C[N+]3(C)CCOCC3)CO2)CCOCC1.[I-].[I-]
InChIInChI=1S/C16H32N2O4.2HI/c1-17(3-7-19-8-4-17)11-15-13-22-16(14-21-15)12-18(2)5-9-20-10-6-18;;/h15-16H,3-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyWXIBQKBOHFXQFB-UHFFFAOYSA-L
XLogP-6.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.25
LogP ≤ 5-6.27
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-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide?
The IUPAC name of 4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide (CID 21236631) is 4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide.
What is the SMILES notation for 4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide?
The canonical SMILES for 4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide is C[N+]1(CC2COC(C[N+]3(C)CCOCC3)CO2)CCOCC1.[I-].[I-].
What is the InChIKey of 4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide?
The InChIKey is WXIBQKBOHFXQFB-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H32N2O4.2HI/c1-17(3-7-19-8-4-17)11-15-13-22-16(14-21-15)12-18(2)5-9-20-10-6-18;;/h15-16H,3-14H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide?
4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide has a molecular weight of 570.25 g/mol, XLogP of -6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide is sourced from PubChem (CID 21236631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).