tris[2-(2-methylpropanoyloxy)ethyl]azanium

C18H34NO6+ — CID 154048574

IUPACtris[2-(2-methylpropanoyloxy)ethyl]azanium
SMILESCC(C)C(=O)OCC[NH+](CCOC(=O)C(C)C)CCOC(=O)C(C)C
InChIInChI=1S/C18H33NO6/c1-13(2)16(20)23-10-7-19(8-11-24-17(21)14(3)4)9-12-25-18(22)15(5)6/h13-15H,7-12H2,1-6H3/p+1
InChIKeyNGUGISSCCFAZPW-UHFFFAOYSA-O
MW360.47 g/mol
LogP0.47
Rot. Bonds12

About tris[2-(2-methylpropanoyloxy)ethyl]azanium

tris[2-(2-methylpropanoyloxy)ethyl]azanium (PubChem CID 154048574) has the molecular formula C18H34NO6+ and a molecular weight of 360.47 g/mol. Its IUPAC name is tris[2-(2-methylpropanoyloxy)ethyl]azanium.

Molecular Properties

Compound Nametris[2-(2-methylpropanoyloxy)ethyl]azanium
PubChem CID154048574
Molecular FormulaC18H34NO6+
Molecular Weight360.47 g/mol
Exact Mass360.24
IUPAC Nametris[2-(2-methylpropanoyloxy)ethyl]azanium
SMILESCC(C)C(=O)OCC[NH+](CCOC(=O)C(C)C)CCOC(=O)C(C)C
InChIInChI=1S/C18H33NO6/c1-13(2)16(20)23-10-7-19(8-11-24-17(21)14(3)4)9-12-25-18(22)15(5)6/h13-15H,7-12H2,1-6H3/p+1
InChIKeyNGUGISSCCFAZPW-UHFFFAOYSA-O
XLogP0.47
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl-[2-(2-iodopropanoyloxy)ethyl]azanium
CID 162508941
2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate
CID 166970068
3-aminopropyl 2-methylpropanoate
CID 59078098
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
6-methoxyhexyl 2-methylpropanoate
CID 135199835
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
2-trimethoxysilylethyl 2-methylpropanoate
CID 59172701
8-aminooctyl 2-methylpropanoate
CID 88886116
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
3-oxopentyl 2-methylpropanoate
CID 58600127
2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl 2-methylpropanoate
CID 118600993
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438

Frequently Asked Questions

What is the IUPAC name of tris[2-(2-methylpropanoyloxy)ethyl]azanium?
The IUPAC name of tris[2-(2-methylpropanoyloxy)ethyl]azanium (CID 154048574) is tris[2-(2-methylpropanoyloxy)ethyl]azanium.
What is the SMILES notation for tris[2-(2-methylpropanoyloxy)ethyl]azanium?
The canonical SMILES for tris[2-(2-methylpropanoyloxy)ethyl]azanium is CC(C)C(=O)OCC[NH+](CCOC(=O)C(C)C)CCOC(=O)C(C)C.
What is the InChIKey of tris[2-(2-methylpropanoyloxy)ethyl]azanium?
The InChIKey is NGUGISSCCFAZPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H33NO6/c1-13(2)16(20)23-10-7-19(8-11-24-17(21)14(3)4)9-12-25-18(22)15(5)6/h13-15H,7-12H2,1-6H3/p+1.
What are the key properties of tris[2-(2-methylpropanoyloxy)ethyl]azanium?
tris[2-(2-methylpropanoyloxy)ethyl]azanium has a molecular weight of 360.47 g/mol, XLogP of 0.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(2-methylpropanoyloxy)ethyl]azanium is sourced from PubChem (CID 154048574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).