[(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide

C9H22INO2 — CID 11055790

IUPAC[(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide
SMILESC[C@H](O)[C@H](O)CCC[N+](C)(C)C.[I-]
InChIInChI=1S/C9H22NO2.HI/c1-8(11)9(12)6-5-7-10(2,3)4;/h8-9,11-12H,5-7H2,1-4H3;1H/q+1;/p-1/t8-,9+;/m0./s1
InChIKeyWMEOULNIFMPPLW-OULXEKPRSA-M
MW303.18 g/mol
LogP-2.78
Rot. Bonds5

About [(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide

[(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide (PubChem CID 11055790) has the molecular formula C9H22INO2 and a molecular weight of 303.18 g/mol. Its IUPAC name is [(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide
PubChem CID11055790
Molecular FormulaC9H22INO2
Molecular Weight303.18 g/mol
Exact Mass303.07
IUPAC Name[(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide
SMILESC[C@H](O)[C@H](O)CCC[N+](C)(C)C.[I-]
InChIInChI=1S/C9H22NO2.HI/c1-8(11)9(12)6-5-7-10(2,3)4;/h8-9,11-12H,5-7H2,1-4H3;1H/q+1;/p-1/t8-,9+;/m0./s1
InChIKeyWMEOULNIFMPPLW-OULXEKPRSA-M
XLogP-2.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 5-2.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl(4-methylpentyl)azanium chloride
CID 86159928
[4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide
CID 15284083
3-hydroxybutyl(trimethyl)azanium hydroxide
CID 22731873
(2R,3S)-dodecane-2,3-diol
CID 163394646
octane-2,3-diol;hydrochloride
CID 175007054
trimethyl-[3-[methyl-bis(4-methylpentyl)azaniumyl]propyl]azanium
CID 58371377
trimethyl-[5-(trimethylazaniumyl)pentyl]azanium diiodide
CID 21353
tetrakis(trimethyl-[10-(trimethylazaniumyl)decyl]azanium);octaiodide
CID 173060606
2-hydroxypropyl(trimethyl)azanium iodide
CID 10263892
6-methylheptane-2,3-diol
CID 57080591
hexane-2,3-diol
CID 159913798
[(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride
CID 171379586

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide?
The IUPAC name of [(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide (CID 11055790) is [(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide.
What is the SMILES notation for [(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide?
The canonical SMILES for [(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide is C[C@H](O)[C@H](O)CCC[N+](C)(C)C.[I-].
What is the InChIKey of [(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide?
The InChIKey is WMEOULNIFMPPLW-OULXEKPRSA-M. The full InChI is InChI=1S/C9H22NO2.HI/c1-8(11)9(12)6-5-7-10(2,3)4;/h8-9,11-12H,5-7H2,1-4H3;1H/q+1;/p-1/t8-,9+;/m0./s1.
What are the key properties of [(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide?
[(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide has a molecular weight of 303.18 g/mol, XLogP of -2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide is sourced from PubChem (CID 11055790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).