1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium

C5H12NO2+ — CID 18736416

IUPAC1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium
SMILESC=C(O)[N+](C)(C)CO
InChIInChI=1S/C5H11NO2/c1-5(8)6(2,3)4-7/h7H,1,4H2,2-3H3/p+1
InChIKeyKJVQTLIXTHKDAZ-UHFFFAOYSA-O
MW118.16 g/mol
LogP0.04
Rot. Bonds2

About 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium

1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium (PubChem CID 18736416) has the molecular formula C5H12NO2+ and a molecular weight of 118.16 g/mol. Its IUPAC name is 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium.

Molecular Properties

Compound Name1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium
PubChem CID18736416
Molecular FormulaC5H12NO2+
Molecular Weight118.16 g/mol
Exact Mass118.09
IUPAC Name1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium
SMILESC=C(O)[N+](C)(C)CO
InChIInChI=1S/C5H11NO2/c1-5(8)6(2,3)4-7/h7H,1,4H2,2-3H3/p+1
InChIKeyKJVQTLIXTHKDAZ-UHFFFAOYSA-O
XLogP0.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium?
The IUPAC name of 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium (CID 18736416) is 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium.
What is the SMILES notation for 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium?
The canonical SMILES for 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium is C=C(O)[N+](C)(C)CO.
What is the InChIKey of 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium?
The InChIKey is KJVQTLIXTHKDAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO2/c1-5(8)6(2,3)4-7/h7H,1,4H2,2-3H3/p+1.
What are the key properties of 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium?
1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium has a molecular weight of 118.16 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium is sourced from PubChem (CID 18736416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).