(2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide

C12H20BrN3O3 — CID 110193408

IUPAC(2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide
SMILESCCOC(=O)C(O)[N+](C)(C)CCc1cnccn1.[Br-]
InChIInChI=1S/C12H20N3O3.BrH/c1-4-18-12(17)11(16)15(2,3)8-5-10-9-13-6-7-14-10;/h6-7,9,11,16H,4-5,8H2,1-3H3;1H/q+1;/p-1
InChIKeyLTLBXGRMOPNXHI-UHFFFAOYSA-M
MW334.21 g/mol
LogP-3.02
Rot. Bonds6

About (2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide

(2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide (PubChem CID 110193408) has the molecular formula C12H20BrN3O3 and a molecular weight of 334.21 g/mol. Its IUPAC name is (2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide.

Molecular Properties

Compound Name(2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide
PubChem CID110193408
Molecular FormulaC12H20BrN3O3
Molecular Weight334.21 g/mol
Exact Mass333.07
IUPAC Name(2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide
SMILESCCOC(=O)C(O)[N+](C)(C)CCc1cnccn1.[Br-]
InChIInChI=1S/C12H20N3O3.BrH/c1-4-18-12(17)11(16)15(2,3)8-5-10-9-13-6-7-14-10;/h6-7,9,11,16H,4-5,8H2,1-3H3;1H/q+1;/p-1
InChIKeyLTLBXGRMOPNXHI-UHFFFAOYSA-M
XLogP-3.02
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 5-3.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide?
The IUPAC name of (2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide (CID 110193408) is (2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide.
What is the SMILES notation for (2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide?
The canonical SMILES for (2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide is CCOC(=O)C(O)[N+](C)(C)CCc1cnccn1.[Br-].
What is the InChIKey of (2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide?
The InChIKey is LTLBXGRMOPNXHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N3O3.BrH/c1-4-18-12(17)11(16)15(2,3)8-5-10-9-13-6-7-14-10;/h6-7,9,11,16H,4-5,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide?
(2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide has a molecular weight of 334.21 g/mol, XLogP of -3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-1-hydroxy-2-oxoethyl)-dimethyl-(2-pyrazin-2-ylethyl)azanium bromide is sourced from PubChem (CID 110193408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).