methyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide

C17H34INO4 — CID 16682274

IUPACmethyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide
SMILESCOC(=O)CCCCCCCCC(O)C[N+]1(C)CCOCC1.[I-]
InChIInChI=1S/C17H34NO4.HI/c1-18(11-13-22-14-12-18)15-16(19)9-7-5-3-4-6-8-10-17(20)21-2;/h16,19H,3-15H2,1-2H3;1H/q+1;/p-1
InChIKeyPVYXYWLAJISDLF-UHFFFAOYSA-M
MW443.37 g/mol
LogP-0.88
Rot. Bonds11

About methyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide

methyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide (PubChem CID 16682274) has the molecular formula C17H34INO4 and a molecular weight of 443.37 g/mol. Its IUPAC name is methyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide.

Molecular Properties

Compound Namemethyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide
PubChem CID16682274
Molecular FormulaC17H34INO4
Molecular Weight443.37 g/mol
Exact Mass443.15
IUPAC Namemethyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide
SMILESCOC(=O)CCCCCCCCC(O)C[N+]1(C)CCOCC1.[I-]
InChIInChI=1S/C17H34NO4.HI/c1-18(11-13-22-14-12-18)15-16(19)9-7-5-3-4-6-8-10-17(20)21-2;/h16,19H,3-15H2,1-2H3;1H/q+1;/p-1
InChIKeyPVYXYWLAJISDLF-UHFFFAOYSA-M
XLogP-0.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide?
The IUPAC name of methyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide (CID 16682274) is methyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide.
What is the SMILES notation for methyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide?
The canonical SMILES for methyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide is COC(=O)CCCCCCCCC(O)C[N+]1(C)CCOCC1.[I-].
What is the InChIKey of methyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide?
The InChIKey is PVYXYWLAJISDLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H34NO4.HI/c1-18(11-13-22-14-12-18)15-16(19)9-7-5-3-4-6-8-10-17(20)21-2;/h16,19H,3-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide?
methyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide has a molecular weight of 443.37 g/mol, XLogP of -0.88, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-hydroxy-11-(4-methylmorpholin-4-ium-4-yl)undecanoate iodide is sourced from PubChem (CID 16682274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).