bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide

C11H26IN3O2 — CID 161486977

IUPACbis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide
SMILESCC(C)(C)OC(=O)C[N+](C)(CCN)CCN.[I-]
InChIInChI=1S/C11H26N3O2.HI/c1-11(2,3)16-10(15)9-14(4,7-5-12)8-6-13;/h5-9,12-13H2,1-4H3;1H/q+1;/p-1
InChIKeyLWJUJPLHWZLJRN-UHFFFAOYSA-M
MW359.25 g/mol
LogP-3.30
Rot. Bonds6

About bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide

bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide (PubChem CID 161486977) has the molecular formula C11H26IN3O2 and a molecular weight of 359.25 g/mol. Its IUPAC name is bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide.

Molecular Properties

Compound Namebis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide
PubChem CID161486977
Molecular FormulaC11H26IN3O2
Molecular Weight359.25 g/mol
Exact Mass359.11
IUPAC Namebis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide
SMILESCC(C)(C)OC(=O)C[N+](C)(CCN)CCN.[I-]
InChIInChI=1S/C11H26N3O2.HI/c1-11(2,3)16-10(15)9-14(4,7-5-12)8-6-13;/h5-9,12-13H2,1-4H3;1H/q+1;/p-1
InChIKeyLWJUJPLHWZLJRN-UHFFFAOYSA-M
XLogP-3.30
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 5-3.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dioctylazanium iodide
CID 52936948
methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 87308313
tert-butyl 2-aminoacetate;ethane
CID 143116857
3-carboxypropyl-methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium;ethane
CID 166474376
methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium
CID 175967692
bis(3-aminopropyl)-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
CID 54127605
ditert-butyl 2-(2-aminoethyl)-2-methylbutanedioate;hydrochloride
CID 158367193
tert-butyl 4-amino-3-methoxybutanoate
CID 102921115
tert-butyl 2-[amino(methyl)amino]acetate
CID 11805056
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078361
tert-butyl 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078415
2-(2-aminoethylamino)ethyl-[2-[2-aminoethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium
CID 54503007

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide?
The IUPAC name of bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide (CID 161486977) is bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide.
What is the SMILES notation for bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide?
The canonical SMILES for bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide is CC(C)(C)OC(=O)C[N+](C)(CCN)CCN.[I-].
What is the InChIKey of bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide?
The InChIKey is LWJUJPLHWZLJRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H26N3O2.HI/c1-11(2,3)16-10(15)9-14(4,7-5-12)8-6-13;/h5-9,12-13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide?
bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide has a molecular weight of 359.25 g/mol, XLogP of -3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethyl)-methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium iodide is sourced from PubChem (CID 161486977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).