trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide

C21H46INO3 — CID 10277906

IUPACtrimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](CO)[N+](C)(C)C.[I-]
InChIInChI=1S/C21H46NO3.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)21(25)19(18-23)22(2,3)4;/h19-21,23-25H,5-18H2,1-4H3;1H/q+1;/p-1/t19-,20-,21+;/m1./s1
InChIKeyHXHLIYJUBOTDFT-ODYJERINSA-M
MW487.51 g/mol
LogP0.87
Rot. Bonds17

About trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide

trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide (PubChem CID 10277906) has the molecular formula C21H46INO3 and a molecular weight of 487.51 g/mol. Its IUPAC name is trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide
PubChem CID10277906
Molecular FormulaC21H46INO3
Molecular Weight487.51 g/mol
Exact Mass487.25
IUPAC Nametrimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](CO)[N+](C)(C)C.[I-]
InChIInChI=1S/C21H46NO3.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)21(25)19(18-23)22(2,3)4;/h19-21,23-25H,5-18H2,1-4H3;1H/q+1;/p-1/t19-,20-,21+;/m1./s1
InChIKeyHXHLIYJUBOTDFT-ODYJERINSA-M
XLogP0.87
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
(2S,3S)-decane-1,2,3-triol
CID 12619492
(2R,3R)-undecane-1,2,3-triol
CID 15641124
2-aminodocosane-1,3,4-triol
CID 73238284
(2R,3S)-2-aminooctadecane-1,3,4-triol
CID 123143330
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966
4-pentyldodecane-1,2,3-triol
CID 175047891
2-hydroxypentacosan-3-yl(trimethyl)azanium
CID 175263061
nonacosane-14,15-diol
CID 91509633
tridecane-2,3,4-triol
CID 90443062
2-methyldodecane-3,4-diol
CID 103456553
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide?
The IUPAC name of trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide (CID 10277906) is trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide.
What is the SMILES notation for trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide?
The canonical SMILES for trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](CO)[N+](C)(C)C.[I-].
What is the InChIKey of trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide?
The InChIKey is HXHLIYJUBOTDFT-ODYJERINSA-M. The full InChI is InChI=1S/C21H46NO3.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)21(25)19(18-23)22(2,3)4;/h19-21,23-25H,5-18H2,1-4H3;1H/q+1;/p-1/t19-,20-,21+;/m1./s1.
What are the key properties of trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide?
trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide has a molecular weight of 487.51 g/mol, XLogP of 0.87, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide is sourced from PubChem (CID 10277906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).