1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide

C13H28I2N2O3 — CID 46785787

IUPAC1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide
SMILESC[N+]1(CC(O)C[N+]2(C)CCOCC2)CCOCC1.[I-].[I-]
InChIInChI=1S/C13H28N2O3.2HI/c1-14(3-7-17-8-4-14)11-13(16)12-15(2)5-9-18-10-6-15;;/h13,16H,3-12H2,1-2H3;2*1H/q+2;;/p-2
InChIKeySJETVTLBOUUTJB-UHFFFAOYSA-L
MW514.19 g/mol
LogP-6.69
Rot. Bonds4

About 1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide

1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide (PubChem CID 46785787) has the molecular formula C13H28I2N2O3 and a molecular weight of 514.19 g/mol. Its IUPAC name is 1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide.

Molecular Properties

Compound Name1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide
PubChem CID46785787
Molecular FormulaC13H28I2N2O3
Molecular Weight514.19 g/mol
Exact Mass514.02
IUPAC Name1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide
SMILESC[N+]1(CC(O)C[N+]2(C)CCOCC2)CCOCC1.[I-].[I-]
InChIInChI=1S/C13H28N2O3.2HI/c1-14(3-7-17-8-4-14)11-13(16)12-15(2)5-9-18-10-6-15;;/h13,16H,3-12H2,1-2H3;2*1H/q+2;;/p-2
InChIKeySJETVTLBOUUTJB-UHFFFAOYSA-L
XLogP-6.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.19
LogP ≤ 5-6.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide?
The IUPAC name of 1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide (CID 46785787) is 1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide.
What is the SMILES notation for 1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide?
The canonical SMILES for 1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide is C[N+]1(CC(O)C[N+]2(C)CCOCC2)CCOCC1.[I-].[I-].
What is the InChIKey of 1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide?
The InChIKey is SJETVTLBOUUTJB-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H28N2O3.2HI/c1-14(3-7-17-8-4-14)11-13(16)12-15(2)5-9-18-10-6-15;;/h13,16H,3-12H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide?
1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide has a molecular weight of 514.19 g/mol, XLogP of -6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide is sourced from PubChem (CID 46785787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).