(1,1-dichloro-2-hydroxypropyl)-trimethylazanium

C6H14Cl2NO+ — CID 174868061

IUPAC(1,1-dichloro-2-hydroxypropyl)-trimethylazanium
SMILESCC(O)C(Cl)(Cl)[N+](C)(C)C
InChIInChI=1S/C6H14Cl2NO/c1-5(10)6(7,8)9(2,3)4/h5,10H,1-4H3/q+1
InChIKeyZMHMSAVUNYIDMX-UHFFFAOYSA-N
MW187.09 g/mol
LogP1.20
Rot. Bonds2

About (1,1-dichloro-2-hydroxypropyl)-trimethylazanium

(1,1-dichloro-2-hydroxypropyl)-trimethylazanium (PubChem CID 174868061) has the molecular formula C6H14Cl2NO+ and a molecular weight of 187.09 g/mol. Its IUPAC name is (1,1-dichloro-2-hydroxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(1,1-dichloro-2-hydroxypropyl)-trimethylazanium
PubChem CID174868061
Molecular FormulaC6H14Cl2NO+
Molecular Weight187.09 g/mol
Exact Mass186.04
IUPAC Name(1,1-dichloro-2-hydroxypropyl)-trimethylazanium
SMILESCC(O)C(Cl)(Cl)[N+](C)(C)C
InChIInChI=1S/C6H14Cl2NO/c1-5(10)6(7,8)9(2,3)4/h5,10H,1-4H3/q+1
InChIKeyZMHMSAVUNYIDMX-UHFFFAOYSA-N
XLogP1.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.09
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;3-chloro-3-ethylpentan-2-ol
CID 88674101
beryllium;hydride;propan-2-ol
CID 175546998
3-(dimethylamino)-3-methylbutan-2-ol
CID 59861746
1,1-dichloro-2-methylpropan-1-ol;methanol
CID 20560211
(2S)-1-aminopropane-1,1,2-triol
CID 25141054
azane;1,1,1-trifluoropropan-2-ol
CID 172812336
1-chloro-1,1-diphenylpropan-2-ol
CID 174806376
3-methyl-1-(trichloromethoxy)butan-1-ol
CID 175170617
hypochlorous acid;bis(propan-2-ol);titanium
CID 88685410
chloroplatinum;propan-2-ol
CID 88713334
chloroform;propan-2-ol
CID 173195035
bis(dimethyltin);bis(2,2,2-trichloroethane-1,1-diol)
CID 5256174

Frequently Asked Questions

What is the IUPAC name of (1,1-dichloro-2-hydroxypropyl)-trimethylazanium?
The IUPAC name of (1,1-dichloro-2-hydroxypropyl)-trimethylazanium (CID 174868061) is (1,1-dichloro-2-hydroxypropyl)-trimethylazanium.
What is the SMILES notation for (1,1-dichloro-2-hydroxypropyl)-trimethylazanium?
The canonical SMILES for (1,1-dichloro-2-hydroxypropyl)-trimethylazanium is CC(O)C(Cl)(Cl)[N+](C)(C)C.
What is the InChIKey of (1,1-dichloro-2-hydroxypropyl)-trimethylazanium?
The InChIKey is ZMHMSAVUNYIDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14Cl2NO/c1-5(10)6(7,8)9(2,3)4/h5,10H,1-4H3/q+1.
What are the key properties of (1,1-dichloro-2-hydroxypropyl)-trimethylazanium?
(1,1-dichloro-2-hydroxypropyl)-trimethylazanium has a molecular weight of 187.09 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dichloro-2-hydroxypropyl)-trimethylazanium is sourced from PubChem (CID 174868061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).