[2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide

C11H27INO2PS — CID 19351587

IUPAC[2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide
SMILESCC(C)P(=O)(SC(O)C[N+](C)(C)C)C(C)C.[I-]
InChIInChI=1S/C11H27NO2PS.HI/c1-9(2)15(14,10(3)4)16-11(13)8-12(5,6)7;/h9-11,13H,8H2,1-7H3;1H/q+1;/p-1
InChIKeyXFMWGHKWOYOGHQ-UHFFFAOYSA-M
MW395.29 g/mol
LogP-0.16
Rot. Bonds6

About [2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide

[2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide (PubChem CID 19351587) has the molecular formula C11H27INO2PS and a molecular weight of 395.29 g/mol. Its IUPAC name is [2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide
PubChem CID19351587
Molecular FormulaC11H27INO2PS
Molecular Weight395.29 g/mol
Exact Mass395.05
IUPAC Name[2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide
SMILESCC(C)P(=O)(SC(O)C[N+](C)(C)C)C(C)C.[I-]
InChIInChI=1S/C11H27NO2PS.HI/c1-9(2)15(14,10(3)4)16-11(13)8-12(5,6)7;/h9-11,13H,8H2,1-7H3;1H/q+1;/p-1
InChIKeyXFMWGHKWOYOGHQ-UHFFFAOYSA-M
XLogP-0.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropyl(trimethyl)azanium iodide
CID 10263892
(2-hydroxy-2-phosphonoethyl)-trimethylazanium
CID 19437707
calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate
CID 23618348
carbonic acid;2-hydroxypropyl(trimethyl)azanium
CID 174974136
[2-[ethyl(hydroxy)phosphoryl]-2-hydroxyethyl]-trimethylazanium
CID 89421203
bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate
CID 173377336
[3-hydroxy-4-[hydroxy(methyl)phosphoryl]butan-2-yl]-trimethylazanium
CID 89457972
azane;formic acid;2-hydroxypropyl(trimethyl)azanium
CID 174711582
N,N-dimethylmethanamine;2-hydroxypropyl(trimethyl)azanium
CID 87756343
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
CID 74335503
(2-hydroxy-2-sulfanylethyl)-trimethylazanium
CID 87329040
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027381

Frequently Asked Questions

What is the IUPAC name of [2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide?
The IUPAC name of [2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide (CID 19351587) is [2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide.
What is the SMILES notation for [2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide?
The canonical SMILES for [2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide is CC(C)P(=O)(SC(O)C[N+](C)(C)C)C(C)C.[I-].
What is the InChIKey of [2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide?
The InChIKey is XFMWGHKWOYOGHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H27NO2PS.HI/c1-9(2)15(14,10(3)4)16-11(13)8-12(5,6)7;/h9-11,13H,8H2,1-7H3;1H/q+1;/p-1.
What are the key properties of [2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide?
[2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide has a molecular weight of 395.29 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-di(propan-2-yl)phosphorylsulfanyl-2-hydroxyethyl]-trimethylazanium iodide is sourced from PubChem (CID 19351587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).