butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide

C11H22INO2 — CID 88835629

IUPACbutyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide
SMILESCCCC[N+](C)(CC1CO1)CC1CO1.[I-]
InChIInChI=1S/C11H22NO2.HI/c1-3-4-5-12(2,6-10-8-13-10)7-11-9-14-11;/h10-11H,3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyJCJXYAYIVUTGSL-UHFFFAOYSA-M
MW327.21 g/mol
LogP-1.97
Rot. Bonds7

About butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide

butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide (PubChem CID 88835629) has the molecular formula C11H22INO2 and a molecular weight of 327.21 g/mol. Its IUPAC name is butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide.

Molecular Properties

Compound Namebutyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide
PubChem CID88835629
Molecular FormulaC11H22INO2
Molecular Weight327.21 g/mol
Exact Mass327.07
IUPAC Namebutyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide
SMILESCCCC[N+](C)(CC1CO1)CC1CO1.[I-]
InChIInChI=1S/C11H22NO2.HI/c1-3-4-5-12(2,6-10-8-13-10)7-11-9-14-11;/h10-11H,3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyJCJXYAYIVUTGSL-UHFFFAOYSA-M
XLogP-1.97
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 5-1.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride
CID 57483147
dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride
CID 174322238
didecyl-methyl-[2-(oxiran-2-yl)ethyl]azanium
CID 19839222
dimethyl-bis(oxiran-2-ylmethyl)azanium iodide
CID 88835208
dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium
CID 174335727
dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium
CID 101275029
dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium
CID 101275024
trimethyl(oxiran-2-ylmethyl)azanium;hydrate
CID 174817905
dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium
CID 172728138
dibutyl-methyl-pentylazanium
CID 21452154
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
(2R)-2-pentyloxirane
CID 11147691

Frequently Asked Questions

What is the IUPAC name of butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide?
The IUPAC name of butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide (CID 88835629) is butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide.
What is the SMILES notation for butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide?
The canonical SMILES for butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide is CCCC[N+](C)(CC1CO1)CC1CO1.[I-].
What is the InChIKey of butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide?
The InChIKey is JCJXYAYIVUTGSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO2.HI/c1-3-4-5-12(2,6-10-8-13-10)7-11-9-14-11;/h10-11H,3-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide?
butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide has a molecular weight of 327.21 g/mol, XLogP of -1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide is sourced from PubChem (CID 88835629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).