2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium

C8H17N2O2+ — CID 59019077

IUPAC2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium
SMILESC[N+](CCO)(CCO)CCC#N
InChIInChI=1S/C8H17N2O2/c1-10(5-7-11,6-8-12)4-2-3-9/h11-12H,2,4-8H2,1H3/q+1
InChIKeyQNZMDYIIEZJJJJ-UHFFFAOYSA-N
MW173.24 g/mol
LogP-0.67
Rot. Bonds6

About 2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium

2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium (PubChem CID 59019077) has the molecular formula C8H17N2O2+ and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium
PubChem CID59019077
Molecular FormulaC8H17N2O2+
Molecular Weight173.24 g/mol
Exact Mass173.13
IUPAC Name2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium
SMILESC[N+](CCO)(CCO)CCC#N
InChIInChI=1S/C8H17N2O2/c1-10(5-7-11,6-8-12)4-2-3-9/h11-12H,2,4-8H2,1H3/q+1
InChIKeyQNZMDYIIEZJJJJ-UHFFFAOYSA-N
XLogP-0.67
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bis(2-hydroxyethyl)-methylazanium?
The IUPAC name of 2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium (CID 59019077) is 2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for 2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium?
The canonical SMILES for 2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium is C[N+](CCO)(CCO)CCC#N.
What is the InChIKey of 2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium?
The InChIKey is QNZMDYIIEZJJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O2/c1-10(5-7-11,6-8-12)4-2-3-9/h11-12H,2,4-8H2,1H3/q+1.
What are the key properties of 2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium?
2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium has a molecular weight of 173.24 g/mol, XLogP of -0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-bis(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 59019077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).