1,3-dihydroxypropan-2-yl(trimethyl)azanium

C6H16NO2+ — CID 21129359

IUPAC1,3-dihydroxypropan-2-yl(trimethyl)azanium
SMILESC[N+](C)(C)C(CO)CO
InChIInChI=1S/C6H16NO2/c1-7(2,3)6(4-8)5-9/h6,8-9H,4-5H2,1-3H3/q+1
InChIKeyLXWFNMXAKGIYOV-UHFFFAOYSA-N
MW134.20 g/mol
LogP-0.95
Rot. Bonds3

About 1,3-dihydroxypropan-2-yl(trimethyl)azanium

1,3-dihydroxypropan-2-yl(trimethyl)azanium (PubChem CID 21129359) has the molecular formula C6H16NO2+ and a molecular weight of 134.20 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl(trimethyl)azanium.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl(trimethyl)azanium
PubChem CID21129359
Molecular FormulaC6H16NO2+
Molecular Weight134.20 g/mol
Exact Mass134.12
IUPAC Name1,3-dihydroxypropan-2-yl(trimethyl)azanium
SMILESC[N+](C)(C)C(CO)CO
InChIInChI=1S/C6H16NO2/c1-7(2,3)6(4-8)5-9/h6,8-9H,4-5H2,1-3H3/q+1
InChIKeyLXWFNMXAKGIYOV-UHFFFAOYSA-N
XLogP-0.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 5-0.95
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl(trimethyl)azanium?
The IUPAC name of 1,3-dihydroxypropan-2-yl(trimethyl)azanium (CID 21129359) is 1,3-dihydroxypropan-2-yl(trimethyl)azanium.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl(trimethyl)azanium?
The canonical SMILES for 1,3-dihydroxypropan-2-yl(trimethyl)azanium is C[N+](C)(C)C(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl(trimethyl)azanium?
The InChIKey is LXWFNMXAKGIYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16NO2/c1-7(2,3)6(4-8)5-9/h6,8-9H,4-5H2,1-3H3/q+1.
What are the key properties of 1,3-dihydroxypropan-2-yl(trimethyl)azanium?
1,3-dihydroxypropan-2-yl(trimethyl)azanium has a molecular weight of 134.20 g/mol, XLogP of -0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl(trimethyl)azanium is sourced from PubChem (CID 21129359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).