bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide

C22H36I4N2O2 — CID 139144484

IUPACbis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide
SMILESC[C@@H]([C@H](O)c1ccccc1)[NH+](C)C.C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C.I[I-]I.[I-]
InChIInChI=1S/2C11H17NO.I3.HI/c2*1-9(12(2)3)11(13)10-7-5-4-6-8-10;1-3-2;/h2*4-9,11,13H,1-3H3;;1H/q;;-1;/p+1/t2*9-,11-;;/m00../s1
InChIKeyWCMWBQUNJUVPIO-HJKYVYOZSA-O
MW868.16 g/mol
LogP-3.71
Rot. Bonds6

About bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide

bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide (PubChem CID 139144484) has the molecular formula C22H36I4N2O2 and a molecular weight of 868.16 g/mol. Its IUPAC name is bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide.

Molecular Properties

Compound Namebis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide
PubChem CID139144484
Molecular FormulaC22H36I4N2O2
Molecular Weight868.16 g/mol
Exact Mass867.90
IUPAC Namebis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide
SMILESC[C@@H]([C@H](O)c1ccccc1)[NH+](C)C.C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C.I[I-]I.[I-]
InChIInChI=1S/2C11H17NO.I3.HI/c2*1-9(12(2)3)11(13)10-7-5-4-6-8-10;1-3-2;/h2*4-9,11,13H,1-3H3;;1H/q;;-1;/p+1/t2*9-,11-;;/m00../s1
InChIKeyWCMWBQUNJUVPIO-HJKYVYOZSA-O
XLogP-3.71
TPSA49.34 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500868.16
LogP ≤ 5-3.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 7059595
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;2-methylbenzoate
CID 139144469
2-hydroxyethyl-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
CID 6955056
(1S)-1-phenylethanol
CID 157125626
1,2-diphenylethane-1,2-diol
CID 159073808
[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 173093688
azane;(1R)-1-phenylethanol
CID 126646564
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
[hydroxy(phenyl)methyl]-dimethylazanium chloride
CID 53446521
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(2S)-2-chloro-1-phenylpropan-1-ol
CID 146730708
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785

Frequently Asked Questions

What is the IUPAC name of bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide?
The IUPAC name of bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide (CID 139144484) is bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide.
What is the SMILES notation for bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide?
The canonical SMILES for bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide is C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C.C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C.I[I-]I.[I-].
What is the InChIKey of bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide?
The InChIKey is WCMWBQUNJUVPIO-HJKYVYOZSA-O. The full InChI is InChI=1S/2C11H17NO.I3.HI/c2*1-9(12(2)3)11(13)10-7-5-4-6-8-10;1-3-2;/h2*4-9,11,13H,1-3H3;;1H/q;;-1;/p+1/t2*9-,11-;;/m00../s1.
What are the key properties of bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide?
bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide has a molecular weight of 868.16 g/mol, XLogP of -3.71, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium);iodide;triiodide is sourced from PubChem (CID 139144484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).