[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium

C8H20NO2+ — CID 54564156

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium
SMILESCC(CO)(CO)C[N+](C)(C)C
InChIInChI=1S/C8H20NO2/c1-8(6-10,7-11)5-9(2,3)4/h10-11H,5-7H2,1-4H3/q+1
InChIKeyZSQLVFSIOXRKHJ-UHFFFAOYSA-N
MW162.25 g/mol
LogP-0.32
Rot. Bonds4

About [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium (PubChem CID 54564156) has the molecular formula C8H20NO2+ and a molecular weight of 162.25 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium
PubChem CID54564156
Molecular FormulaC8H20NO2+
Molecular Weight162.25 g/mol
Exact Mass162.15
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium
SMILESCC(CO)(CO)C[N+](C)(C)C
InChIInChI=1S/C8H20NO2/c1-8(6-10,7-11)5-9(2,3)4/h10-11H,5-7H2,1-4H3/q+1
InChIKeyZSQLVFSIOXRKHJ-UHFFFAOYSA-N
XLogP-0.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Diethylamino)-2,2-dimethylpropan-1-ol
CID 295965
3-(Dimethylamino)-2,2-dimethyl-1-propanol
CID 87919
1-Propanol, 3-(dipropylamino)-
CID 214730
Tripropanolamine
CID 9794123
Homocholine
CID 23169
3,3'-(Methylazanediyl)bis(propan-1-ol)
CID 228352
{3-[(Dimethylamino)methyl]oxetan-3-yl}methanol
CID 53442025
2,2-Dimethyl-3-[methyl(propyl)amino]propan-1-ol
CID 62270572
2,2-Dimethyl-3-(methyl(2-methylpropyl)amino)propan-1-ol
CID 62271279
3-(Dimethylamino)-2,2-bis((dimethylamino)methyl)-1-propanol
CID 377576
2-[(Dimethylamino)methyl]-2-ethylpropane-1,3-diol
CID 117672
1-(Dimethylamino)propane-1,3-diol
CID 3016909

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium (CID 54564156) is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium is CC(CO)(CO)C[N+](C)(C)C.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium?
The InChIKey is ZSQLVFSIOXRKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20NO2/c1-8(6-10,7-11)5-9(2,3)4/h10-11H,5-7H2,1-4H3/q+1.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium?
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium has a molecular weight of 162.25 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-trimethylazanium is sourced from PubChem (CID 54564156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).