2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide

C9H18BrN2O3- — CID 23623148

IUPAC2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide
SMILESCC(=O)[O-].C[N+](C)(CCO)CCC#N.[Br-]
InChIInChI=1S/C7H15N2O.C2H4O2.BrH/c1-9(2,6-7-10)5-3-4-8;1-2(3)4;/h10H,3,5-7H2,1-2H3;1H3,(H,3,4);1H/q+1;;/p-2
InChIKeyCYDFKJUGJZOZMR-UHFFFAOYSA-L
MW282.16 g/mol
LogP-4.27
Rot. Bonds4

About 2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide

2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide (PubChem CID 23623148) has the molecular formula C9H18BrN2O3- and a molecular weight of 282.16 g/mol. Its IUPAC name is 2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide.

Molecular Properties

Compound Name2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide
PubChem CID23623148
Molecular FormulaC9H18BrN2O3-
Molecular Weight282.16 g/mol
Exact Mass281.05
IUPAC Name2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide
SMILESCC(=O)[O-].C[N+](C)(CCO)CCC#N.[Br-]
InChIInChI=1S/C7H15N2O.C2H4O2.BrH/c1-9(2,6-7-10)5-3-4-8;1-2(3)4;/h10H,3,5-7H2,1-2H3;1H3,(H,3,4);1H/q+1;;/p-2
InChIKeyCYDFKJUGJZOZMR-UHFFFAOYSA-L
XLogP-4.27
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 5-4.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide?
The IUPAC name of 2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide (CID 23623148) is 2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide.
What is the SMILES notation for 2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide?
The canonical SMILES for 2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide is CC(=O)[O-].C[N+](C)(CCO)CCC#N.[Br-].
What is the InChIKey of 2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide?
The InChIKey is CYDFKJUGJZOZMR-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H15N2O.C2H4O2.BrH/c1-9(2,6-7-10)5-3-4-8;1-2(3)4;/h10H,3,5-7H2,1-2H3;1H3,(H,3,4);1H/q+1;;/p-2.
What are the key properties of 2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide?
2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide has a molecular weight of 282.16 g/mol, XLogP of -4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide is sourced from PubChem (CID 23623148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).