bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium

C8H19NO4 — CID 137048780

IUPACbis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium
SMILESC[N+](CCO)(CCO)CC[CH-][OH+][O-]
InChIInChI=1S/C8H19NO4/c1-9(4-6-10,5-7-11)3-2-8-13-12/h8,10-11,13H,2-7H2,1H3
InChIKeyVVEXOOGKIDZXEI-UHFFFAOYSA-N
MW193.24 g/mol
LogP-1.66
Rot. Bonds8

About bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium

bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium (PubChem CID 137048780) has the molecular formula C8H19NO4 and a molecular weight of 193.24 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium
PubChem CID137048780
Molecular FormulaC8H19NO4
Molecular Weight193.24 g/mol
Exact Mass193.13
IUPAC Namebis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium
SMILESC[N+](CCO)(CCO)CC[CH-][OH+][O-]
InChIInChI=1S/C8H19NO4/c1-9(4-6-10,5-7-11)3-2-8-13-12/h8,10-11,13H,2-7H2,1H3
InChIKeyVVEXOOGKIDZXEI-UHFFFAOYSA-N
XLogP-1.66
TPSA76.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium?
The IUPAC name of bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium (CID 137048780) is bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium is C[N+](CCO)(CCO)CC[CH-][OH+][O-].
What is the InChIKey of bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium?
The InChIKey is VVEXOOGKIDZXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO4/c1-9(4-6-10,5-7-11)3-2-8-13-12/h8,10-11,13H,2-7H2,1H3.
What are the key properties of bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium?
bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium has a molecular weight of 193.24 g/mol, XLogP of -1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium is sourced from PubChem (CID 137048780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).