2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate

C9H18N2O4 — CID 171476766

IUPAC2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate
SMILESCC(=O)[O-].N#CCC[NH+](CCO)CCO
InChIInChI=1S/C7H14N2O2.C2H4O2/c8-2-1-3-9(4-6-10)5-7-11;1-2(3)4/h10-11H,1,3-7H2;1H3,(H,3,4)
InChIKeyKISUICGULBBZOZ-UHFFFAOYSA-N
MW218.25 g/mol
LogP-3.47
Rot. Bonds6

About 2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate

2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate (PubChem CID 171476766) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate.

Molecular Properties

Compound Name2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate
PubChem CID171476766
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate
SMILESCC(=O)[O-].N#CCC[NH+](CCO)CCO
InChIInChI=1S/C7H14N2O2.C2H4O2/c8-2-1-3-9(4-6-10)5-7-11;1-2(3)4/h10-11H,1,3-7H2;1H3,(H,3,4)
InChIKeyKISUICGULBBZOZ-UHFFFAOYSA-N
XLogP-3.47
TPSA108.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-3.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate?
The IUPAC name of 2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate (CID 171476766) is 2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate.
What is the SMILES notation for 2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate?
The canonical SMILES for 2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate is CC(=O)[O-].N#CCC[NH+](CCO)CCO.
What is the InChIKey of 2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate?
The InChIKey is KISUICGULBBZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2.C2H4O2/c8-2-1-3-9(4-6-10)5-7-11;1-2(3)4/h10-11H,1,3-7H2;1H3,(H,3,4).
What are the key properties of 2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate?
2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate has a molecular weight of 218.25 g/mol, XLogP of -3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-bis(2-hydroxyethyl)azanium acetate is sourced from PubChem (CID 171476766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).