bis(2-hydroxyethyl)-methyl-prop-2-enoylazanium

C8H16NO3+ — CID 58113088

IUPACbis(2-hydroxyethyl)-methyl-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(CCO)CCO
InChIInChI=1S/C8H16NO3/c1-3-8(12)9(2,4-6-10)5-7-11/h3,10-11H,1,4-7H2,2H3/q+1
InChIKeyGFHHJUDPPIINIV-UHFFFAOYSA-N
MW174.22 g/mol
LogP-0.87
Rot. Bonds5

About bis(2-hydroxyethyl)-methyl-prop-2-enoylazanium

bis(2-hydroxyethyl)-methyl-prop-2-enoylazanium (PubChem CID 58113088) has the molecular formula C8H16NO3+ and a molecular weight of 174.22 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-prop-2-enoylazanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-prop-2-enoylazanium
PubChem CID58113088
Molecular FormulaC8H16NO3+
Molecular Weight174.22 g/mol
Exact Mass174.11
IUPAC Namebis(2-hydroxyethyl)-methyl-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(CCO)CCO
InChIInChI=1S/C8H16NO3/c1-3-8(12)9(2,4-6-10)5-7-11/h3,10-11H,1,4-7H2,2H3/q+1
InChIKeyGFHHJUDPPIINIV-UHFFFAOYSA-N
XLogP-0.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methyl-prop-2-enoylazanium?
The IUPAC name of bis(2-hydroxyethyl)-methyl-prop-2-enoylazanium (CID 58113088) is bis(2-hydroxyethyl)-methyl-prop-2-enoylazanium.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-prop-2-enoylazanium?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-prop-2-enoylazanium is C=CC(=O)[N+](C)(CCO)CCO.
What is the InChIKey of bis(2-hydroxyethyl)-methyl-prop-2-enoylazanium?
The InChIKey is GFHHJUDPPIINIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO3/c1-3-8(12)9(2,4-6-10)5-7-11/h3,10-11H,1,4-7H2,2H3/q+1.
What are the key properties of bis(2-hydroxyethyl)-methyl-prop-2-enoylazanium?
bis(2-hydroxyethyl)-methyl-prop-2-enoylazanium has a molecular weight of 174.22 g/mol, XLogP of -0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-prop-2-enoylazanium is sourced from PubChem (CID 58113088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).