1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride

C5H14ClNO2 — CID 159866573

IUPAC1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride
SMILESC=C(O)[N+](C)(C)CO.[Cl-].[H][H]
InChIInChI=1S/C5H11NO2.ClH.H2/c1-5(8)6(2,3)4-7;;/h7H,1,4H2,2-3H3;2*1H
InChIKeyVDKYDANEWSWHDL-UHFFFAOYSA-N
MW155.62 g/mol
LogP-2.71
Rot. Bonds2

About 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride

1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride (PubChem CID 159866573) has the molecular formula C5H14ClNO2 and a molecular weight of 155.62 g/mol. Its IUPAC name is 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride.

Molecular Properties

Compound Name1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride
PubChem CID159866573
Molecular FormulaC5H14ClNO2
Molecular Weight155.62 g/mol
Exact Mass155.07
IUPAC Name1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride
SMILESC=C(O)[N+](C)(C)CO.[Cl-].[H][H]
InChIInChI=1S/C5H11NO2.ClH.H2/c1-5(8)6(2,3)4-7;;/h7H,1,4H2,2-3H3;2*1H
InChIKeyVDKYDANEWSWHDL-UHFFFAOYSA-N
XLogP-2.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.62
LogP ≤ 5-2.71
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;molecular hydrogen;chloride?
The IUPAC name of 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride (CID 159866573) is 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride.
What is the SMILES notation for 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride?
The canonical SMILES for 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride is C=C(O)[N+](C)(C)CO.[Cl-].[H][H].
What is the InChIKey of 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride?
The InChIKey is VDKYDANEWSWHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.ClH.H2/c1-5(8)6(2,3)4-7;;/h7H,1,4H2,2-3H3;2*1H.
What are the key properties of 1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride?
1-hydroxyethenyl-(hydroxymethyl)-dimethylazanium;molecular hydrogen;chloride has a molecular weight of 155.62 g/mol, XLogP of -2.71, 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;molecular hydrogen;chloride is sourced from PubChem (CID 159866573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).