(1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium

C6H15ClNO2+ — CID 87981848

IUPAC(1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium
SMILESC[N+](C)(C)C(CO)C(O)Cl
InChIInChI=1S/C6H15ClNO2/c1-8(2,3)5(4-9)6(7)10/h5-6,9-10H,4H2,1-3H3/q+1
InChIKeyMIHRESNACDSXEA-UHFFFAOYSA-N
MW168.64 g/mol
LogP-0.39
Rot. Bonds3

About (1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium

(1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium (PubChem CID 87981848) has the molecular formula C6H15ClNO2+ and a molecular weight of 168.64 g/mol. Its IUPAC name is (1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium
PubChem CID87981848
Molecular FormulaC6H15ClNO2+
Molecular Weight168.64 g/mol
Exact Mass168.08
IUPAC Name(1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium
SMILESC[N+](C)(C)C(CO)C(O)Cl
InChIInChI=1S/C6H15ClNO2/c1-8(2,3)5(4-9)6(7)10/h5-6,9-10H,4H2,1-3H3/q+1
InChIKeyMIHRESNACDSXEA-UHFFFAOYSA-N
XLogP-0.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.64
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloropropane-1,2,3-triol;hydrate
CID 141440850
chloroform;propane-1,2-diol
CID 159626759
1,3-dihydroxypropan-2-yl(trimethyl)azanium
CID 21129359
trimethyl-[(2R,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]azanium iodide
CID 10277906
icosakis(2,2-dichloroethanol);methanol
CID 173499766
[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium
CID 124542759
[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride
CID 14889582
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
chloroform;2-methylpropan-1-ol
CID 22625576
3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol
CID 159024187
CID 160843248
CID 160843248
chloroform;ethanol
CID 173257897

Frequently Asked Questions

What is the IUPAC name of (1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium?
The IUPAC name of (1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium (CID 87981848) is (1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium.
What is the SMILES notation for (1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium?
The canonical SMILES for (1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium is C[N+](C)(C)C(CO)C(O)Cl.
What is the InChIKey of (1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium?
The InChIKey is MIHRESNACDSXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15ClNO2/c1-8(2,3)5(4-9)6(7)10/h5-6,9-10H,4H2,1-3H3/q+1.
What are the key properties of (1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium?
(1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium has a molecular weight of 168.64 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium is sourced from PubChem (CID 87981848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).