2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium

C20H36N2O7 — CID 70571141

IUPAC2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium
SMILESO=C([O-])COCC(=O)NC12CC3CC(CC(C3)C1)C2.OCC[NH+](CCO)CCO
InChIInChI=1S/C14H21NO4.C6H15NO3/c16-12(7-19-8-13(17)18)15-14-4-9-1-10(5-14)3-11(2-9)6-14;8-4-1-7(2-5-9)3-6-10/h9-11H,1-8H2,(H,15,16)(H,17,18);8-10H,1-6H2
InChIKeyLWMFXCLNDXKZSL-UHFFFAOYSA-N
MW416.52 g/mol
LogP-3.31
Rot. Bonds11

About 2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium

2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium (PubChem CID 70571141) has the molecular formula C20H36N2O7 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium
PubChem CID70571141
Molecular FormulaC20H36N2O7
Molecular Weight416.52 g/mol
Exact Mass416.25
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium
SMILESO=C([O-])COCC(=O)NC12CC3CC(CC(C3)C1)C2.OCC[NH+](CCO)CCO
InChIInChI=1S/C14H21NO4.C6H15NO3/c16-12(7-19-8-13(17)18)15-14-4-9-1-10(5-14)3-11(2-9)6-14;8-4-1-7(2-5-9)3-6-10/h9-11H,1-8H2,(H,15,16)(H,17,18);8-10H,1-6H2
InChIKeyLWMFXCLNDXKZSL-UHFFFAOYSA-N
XLogP-3.31
TPSA143.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 5-3.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium (CID 70571141) is 2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium is O=C([O-])COCC(=O)NC12CC3CC(CC(C3)C1)C2.OCC[NH+](CCO)CCO.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium?
The InChIKey is LWMFXCLNDXKZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4.C6H15NO3/c16-12(7-19-8-13(17)18)15-14-4-9-1-10(5-14)3-11(2-9)6-14;8-4-1-7(2-5-9)3-6-10/h9-11H,1-8H2,(H,15,16)(H,17,18);8-10H,1-6H2.
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium?
2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium has a molecular weight of 416.52 g/mol, XLogP of -3.31, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylamino)-2-oxoethoxy]acetate;tris(2-hydroxyethyl)azanium is sourced from PubChem (CID 70571141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).